LOTUS: Natural Products Online

Q105190529

[object Object]

Name	4-(2h-1,3-benzodioxol-5-ylmethyl)-3-[(7-methoxy-2h-1,3-benzodioxol-5-yl)methyl]oxolan-2-ol
Wikidata	Q105190529
Mol. formula	C21H22O7
CAS registry number	-
Mol. weight	386.396

Representations

Temporary LOTUS id	LTS0089117
Name	4-(2h-1,3-benzodioxol-5-ylmethyl)-3-[(7-methoxy-2h-1,3-benzodioxol-5-yl)methyl]oxolan-2-ol
Canonical SMILES	COc1cc(CC2C(Cc3ccc4c(c3)OCO4)COC2O)cc2c1OCO2
2D SMILES	COc1cc(CC2C(Cc3ccc4c(c3)OCO4)COC2O)cc2c1OCO2
IUPAC name	4-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]oxolan-2-ol
InChI	InChI=1S/C21H22O7/c1-23-18-7-13(8-19-20(18)28-11-27-19)5-15-14(9-24-21(15)22)4-12-2-3-16-17(6-12)26-10-25-16/h2-3,6-8,14-15,21-22H,4-5,9-11H2,1H3
InChIKey	OESUUVYVASHNOY-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	O1c2ccc(cc2OC1)CC3COCC3Cc4ccc5OCOc5c4

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Piperaceae	Piper	Piper trichostachyon

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids\|Shikimates and Phenylpropanoids	Lignans\|Lignans	Furanoid lignans\|Dibenzylbutyrolactone lignans

Molecular Properties

Total atom number	50
Heavy atom number	28
Bond count	32
Number of carbons	21
Minimal number of rings	5
Maximal number of rings	7

Molecular Descriptors

NP-likeness score	1
Alogp	3.18
Alogp2	10.1
Apol	57.2434
Bpol	35.5466
EccentricConnectivityIndexDescriptor	655
FmfDescriptor	0.8929
Fsp3	0.4286
FragmentComplexityDescriptor	2160.07
PetitjeanNumber	0.4615
LipinskiRuleOf5Failures	0
WienerPathNumber	2121
Xlogp	2.636
ZagrebIndex	156
TopoPSA	75.61