[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate

C41H40O13 — CID 118723993

IUPAC[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(/C(=O)O[C@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C41H40O13/c1-44-28-10-8-21(13-30(28)46-3)12-24(22-9-11-29(45-2)31(14-22)47-4)40(42)54-38-26-18-33-32(52-20-53-33)17-25(26)36(37-27(38)19-51-41(37)43)23-15-34(48-5)39(50-7)35(16-23)49-6/h8-18,27,36-38H,19-20H2,1-7H3/b24-12+/t27-,36+,37-,38-/m0/s1
InChIKeyCKFSZQZFNOCVMY-RFCKCXFQSA-N
MW740.76 g/mol
LogP6.24
Rot. Bonds12

About [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate

[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 118723993) has the molecular formula C41H40O13 and a molecular weight of 740.76 g/mol. Its IUPAC name is [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID118723993
Molecular FormulaC41H40O13
Molecular Weight740.76 g/mol
Exact Mass740.25
IUPAC Name[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(/C(=O)O[C@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C41H40O13/c1-44-28-10-8-21(13-30(28)46-3)12-24(22-9-11-29(45-2)31(14-22)47-4)40(42)54-38-26-18-33-32(52-20-53-33)17-25(26)36(37-27(38)19-51-41(37)43)23-15-34(48-5)39(50-7)35(16-23)49-6/h8-18,27,36-38H,19-20H2,1-7H3/b24-12+/t27-,36+,37-,38-/m0/s1
InChIKeyCKFSZQZFNOCVMY-RFCKCXFQSA-N
XLogP6.24
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.76
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate (CID 118723993) is [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C(/C(=O)O[C@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is CKFSZQZFNOCVMY-RFCKCXFQSA-N. The full InChI is InChI=1S/C41H40O13/c1-44-28-10-8-21(13-30(28)46-3)12-24(22-9-11-29(45-2)31(14-22)47-4)40(42)54-38-26-18-33-32(52-20-53-33)17-25(26)36(37-27(38)19-51-41(37)43)23-15-34(48-5)39(50-7)35(16-23)49-6/h8-18,27,36-38H,19-20H2,1-7H3/b24-12+/t27-,36+,37-,38-/m0/s1.
What are the key properties of [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate?
[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 740.76 g/mol, XLogP of 6.24, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] (E)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 118723993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).