3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one

C29H28O9 — CID 10815823

IUPAC3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1C
InChIInChI=1S/C29H28O9/c1-16-10-19(7-9-21(16)32-2)29(31)20(11-17-12-24(33-3)27(35-5)25(13-17)34-4)26(28(30)38-29)18-6-8-22-23(14-18)37-15-36-22/h6-10,12-14,31H,11,15H2,1-5H3
InChIKeyUTGRGVUJLJJKSH-UHFFFAOYSA-N
MW520.53 g/mol
LogP4.16
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one

3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one (PubChem CID 10815823) has the molecular formula C29H28O9 and a molecular weight of 520.53 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
PubChem CID10815823
Molecular FormulaC29H28O9
Molecular Weight520.53 g/mol
Exact Mass520.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1C
InChIInChI=1S/C29H28O9/c1-16-10-19(7-9-21(16)32-2)29(31)20(11-17-12-24(33-3)27(35-5)25(13-17)34-4)26(28(30)38-29)18-6-8-22-23(14-18)37-15-36-22/h6-10,12-14,31H,11,15H2,1-5H3
InChIKeyUTGRGVUJLJJKSH-UHFFFAOYSA-N
XLogP4.16
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 10607
Picropodophyllin
CID 72435
beta-Peltatin
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9-(1,3-Benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxynaphtho(2,3-c)furan-1(3H)-one
CID 100492
(5R,5aS,8aR,9R)-5,8,8a,9-Tetrahydro-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one
CID 4865
Pseudobaptigenin
CID 5281805
beta-peltatin A methyl ether
CID 159962
4'-Demethyldeoxypodophyllotoxin
CID 160705
Yatein
CID 442835
Bicyclol
CID 9821754

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one (CID 10815823) is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one is COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1C.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?
The InChIKey is UTGRGVUJLJJKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O9/c1-16-10-19(7-9-21(16)32-2)29(31)20(11-17-12-24(33-3)27(35-5)25(13-17)34-4)26(28(30)38-29)18-6-8-22-23(14-18)37-15-36-22/h6-10,12-14,31H,11,15H2,1-5H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one has a molecular weight of 520.53 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one is sourced from PubChem (CID 10815823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).