LOTUS: Natural Products Online

Q105127403

[object Object]

Name	(3s)-3-butyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one
Wikidata	Q105127403
Mol. formula	C12H16O3
CAS registry number	-
Mol. weight	208.2541

Representations

Temporary LOTUS id	LTS0227720
Name	(3s)-3-butyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one
Canonical SMILES	CCCC[C@]1(O)OC(=O)C2=C1CCC=C2
2D SMILES	CCCCC1(O)OC(=O)C2=C1CCC=C2
IUPAC name	(3S)-3-butyl-3-hydroxy-1,3,4,5-tetrahydro-2-benzofuran-1-one
InChI	InChI=1S/C12H16O3/c1-2-3-8-12(14)10-7-5-4-6-9(10)11(13)15-12/h4,6,14H,2-3,5,7-8H2,1H3/t12-/m0/s1
InChIKey	JGIFAEPLZJPSHA-LBPRGKRZSA-N
Deep SMILES	could not be computed
Murcko Framework	O1CC=2C=CCCC2C1

Organism taxonomy

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Apiaceae	Oreocome	Oreocome striata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Levisticum	Levisticum officinale
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Cnidium	Cnidium officinale

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Apiaceae	Cnidium	Cnidium officinale
Eukaryota	Viridiplantae	Streptophyta	Apiaceae	Levisticum	Levisticum officinale

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Apiaceae	Ligusticum	Ligusticum chuanxiong
Eukaryota	Viridiplantae	Streptophyta	Apiaceae	Ligusticum	Ligusticum sinense

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Ligusticum	Ligusticum sinense

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Cnidium	Cnidium officinale
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Levisticum	Levisticum officinale

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Apiaceae	Cnidium	Cnidium officinale
Eukaryota	Viridiplantae	Streptophyta	Apiaceae	Levisticum	Levisticum officinale

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Angelica	Angelica sinensis

Chemical ontology

Pathway	Superclass	Class
Polyketides	Cyclic polyketides	Phthalide derivatives

Molecular Properties

Total atom number	31
Heavy atom number	15
Bond count	16
Number of carbons	12
Minimal number of rings	2
Maximal number of rings	3

Molecular Descriptors

NP-likeness score	0.97
Alogp	2.54
Alogp2	6.46
Apol	34.1947
Bpol	20.3653
EccentricConnectivityIndexDescriptor	189
FmfDescriptor	0.6
Fsp3	0.5833
FragmentComplexityDescriptor	814.03
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	0
WienerPathNumber	345
Xlogp	1.914
ZagrebIndex	78
TopoPSA	46.53