[(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)-3-(4-acetyloxy-3-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoate

C42H40O14 — CID 118723991

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)-3-(4-acetyloxy-3-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C(=C\c2ccc(OC(C)=O)c(OC)c2)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)cc1OC
InChIInChI=1S/C42H40O14/c1-21(43)55-30-10-8-22(13-31(30)47-3)12-25(23-9-11-29(46-2)32(14-23)48-4)41(44)56-39-27-18-34-33(53-20-54-34)17-26(27)37(38-28(39)19-52-42(38)45)24-15-35(49-5)40(51-7)36(16-24)50-6/h8-18,28,37-39H,19-20H2,1-7H3/b25-12+/t28-,37+,38-,39-/m0/s1
InChIKeyMNAKMDLJCKRCPE-CUFJPYIQSA-N
MW768.77 g/mol
LogP6.15
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)-3-(4-acetyloxy-3-methoxyphenyl)-2-(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)-3-(4-acetyloxy-3-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 118723991) has the molecular formula C42H40O14 and a molecular weight of 768.77 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)-3-(4-acetyloxy-3-methoxyphenyl)-2-(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)-3-(4-acetyloxy-3-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID118723991
Molecular FormulaC42H40O14
Molecular Weight768.77 g/mol
Exact Mass768.24
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)-3-(4-acetyloxy-3-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C(=C\c2ccc(OC(C)=O)c(OC)c2)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)cc1OC
InChIInChI=1S/C42H40O14/c1-21(43)55-30-10-8-22(13-31(30)47-3)12-25(23-9-11-29(46-2)32(14-23)48-4)41(44)56-39-27-18-34-33(53-20-54-34)17-26(27)37(38-28(39)19-52-42(38)45)24-15-35(49-5)40(51-7)36(16-24)50-6/h8-18,28,37-39H,19-20H2,1-7H3/b25-12+/t28-,37+,38-,39-/m0/s1
InChIKeyMNAKMDLJCKRCPE-CUFJPYIQSA-N
XLogP6.15
TPSA152.74 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.77
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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)-3-(4-acetyloxy-3-methoxyphenyl)-2-(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)-3-(4-acetyloxy-3-methoxyphenyl)-2-(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)-3-(4-acetyloxy-3-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoate (CID 118723991) 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)-3-(4-acetyloxy-3-methoxyphenyl)-2-(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)-3-(4-acetyloxy-3-methoxyphenyl)-2-(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)-3-(4-acetyloxy-3-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C(=C\c2ccc(OC(C)=O)c(OC)c2)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)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)-3-(4-acetyloxy-3-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is MNAKMDLJCKRCPE-CUFJPYIQSA-N. The full InChI is InChI=1S/C42H40O14/c1-21(43)55-30-10-8-22(13-31(30)47-3)12-25(23-9-11-29(46-2)32(14-23)48-4)41(44)56-39-27-18-34-33(53-20-54-34)17-26(27)37(38-28(39)19-52-42(38)45)24-15-35(49-5)40(51-7)36(16-24)50-6/h8-18,28,37-39H,19-20H2,1-7H3/b25-12+/t28-,37+,38-,39-/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)-3-(4-acetyloxy-3-methoxyphenyl)-2-(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)-3-(4-acetyloxy-3-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 768.77 g/mol, XLogP of 6.15, 12 rotatable bonds, 0 hydrogen bond donors, and 14 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)-3-(4-acetyloxy-3-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 118723991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).