5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one

C29H28O10 — CID 10530409

IUPAC5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C29H28O10/c1-32-19-8-6-18(7-9-19)29(31)20(10-16-11-21(33-2)26(36-5)22(12-16)34-3)25(28(30)39-29)17-13-23(35-4)27-24(14-17)37-15-38-27/h6-9,11-14,31H,10,15H2,1-5H3
InChIKeyABTJDYUDDLHWCG-UHFFFAOYSA-N
MW536.53 g/mol
LogP3.86
Rot. Bonds9

About 5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one

5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one (PubChem CID 10530409) has the molecular formula C29H28O10 and a molecular weight of 536.53 g/mol. Its IUPAC name is 5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one.

Molecular Properties

Compound Name5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
PubChem CID10530409
Molecular FormulaC29H28O10
Molecular Weight536.53 g/mol
Exact Mass536.17
IUPAC Name5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C29H28O10/c1-32-19-8-6-18(7-9-19)29(31)20(10-16-11-21(33-2)26(36-5)22(12-16)34-3)25(28(30)39-29)17-13-23(35-4)27-24(14-17)37-15-38-27/h6-9,11-14,31H,10,15H2,1-5H3
InChIKeyABTJDYUDDLHWCG-UHFFFAOYSA-N
XLogP3.86
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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Picropodophyllin
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beta-Peltatin
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(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
4'-Demethyldeoxypodophyllotoxin
CID 160705
Deoxypodophyllotoxin
CID 345501
Yatein
CID 442835
Bicyclol
CID 9821754
(-)-Epipodophyllotoxin
CID 105111

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?
The IUPAC name of 5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one (CID 10530409) is 5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one.
What is the SMILES notation for 5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?
The canonical SMILES for 5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one is COc1ccc(C2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?
The InChIKey is ABTJDYUDDLHWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O10/c1-32-19-8-6-18(7-9-19)29(31)20(10-16-11-21(33-2)26(36-5)22(12-16)34-3)25(28(30)39-29)17-13-23(35-4)27-24(14-17)37-15-38-27/h6-9,11-14,31H,10,15H2,1-5H3.
What are the key properties of 5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?
5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one has a molecular weight of 536.53 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one is sourced from PubChem (CID 10530409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).