LOTUS: Natural Products Online

Q104395045

[object Object]

Name	4',6-dimethylspiro[naphtho[1,2-c]furan-3,2'-oxolan]-1-one
Wikidata	Q104395045
Mol. formula	C17H16O3
CAS registry number	-
Mol. weight	268.3078

Representations

Temporary LOTUS id	LTS0095231
Name	4',6-dimethylspiro[naphtho[1,2-c]furan-3,2'-oxolan]-1-one
Canonical SMILES	Cc1cccc2c3c(ccc12)C1(CC(C)CO1)OC3=O
2D SMILES	Cc1cccc2c3c(ccc12)C1(CC(C)CO1)OC3=O
IUPAC name	4',6-dimethyl-1H-spiro[naphtho[1,2-c]furan-3,2'-oxolan]-1-one
InChI	InChI=1S/C17H16O3/c1-10-8-17(19-9-10)14-7-6-12-11(2)4-3-5-13(12)15(14)16(18)20-17/h3-7,10H,8-9H2,1-2H3
InChIKey	DNLNYCCHXAULQA-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	O1Cc2c3ccccc3ccc2C14OCCC4

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Salvia	Salvia glutinosa

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Salvia	Salvia miltiorrhiza

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Salvia	Salvia miltiorrhiza

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Salvia	Salvia miltiorrhiza

Chemical ontology

Pathway	Superclass	Class
Terpenoids\|Terpenoids	Sesquiterpenoids\|	\|

Molecular Properties

Total atom number	36
Heavy atom number	20
Bond count	23
Number of carbons	17
Minimal number of rings	4
Maximal number of rings	7

Molecular Descriptors

NP-likeness score	1
Alogp	3.4
Alogp2	11.58
Apol	42.9947
Bpol	22.2813
EccentricConnectivityIndexDescriptor	306
FmfDescriptor	0.85
Fsp3	0.3529
FragmentComplexityDescriptor	1141.03
PetitjeanNumber	0.4444
LipinskiRuleOf5Failures	0
WienerPathNumber	705
Xlogp	3.889
ZagrebIndex	118
TopoPSA	35.53