[(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] butanoate

C27H32O9 — CID 71541308

IUPAC[(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] butanoate
SMILESCCCC(=O)O[C@H]1c2cc(OC)c(OC)cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21
InChIInChI=1S/C27H32O9/c1-7-8-22(28)36-25-16-12-19(31-3)18(30-2)11-15(16)23(24-17(25)13-35-27(24)29)14-9-20(32-4)26(34-6)21(10-14)33-5/h9-12,17,23-25H,7-8,13H2,1-6H3/t17-,23+,24-,25-/m0/s1
InChIKeyZSEDCKGXJIOLPV-VUHWMDJISA-N
MW500.54 g/mol
LogP4.05
Rot. Bonds9

About [(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] butanoate

[(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] butanoate (PubChem CID 71541308) has the molecular formula C27H32O9 and a molecular weight of 500.54 g/mol. Its IUPAC name is [(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] butanoate.

Molecular Properties

Compound Name[(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] butanoate
PubChem CID71541308
Molecular FormulaC27H32O9
Molecular Weight500.54 g/mol
Exact Mass500.20
IUPAC Name[(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] butanoate
SMILESCCCC(=O)O[C@H]1c2cc(OC)c(OC)cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21
InChIInChI=1S/C27H32O9/c1-7-8-22(28)36-25-16-12-19(31-3)18(30-2)11-15(16)23(24-17(25)13-35-27(24)29)14-9-20(32-4)26(34-6)21(10-14)33-5/h9-12,17,23-25H,7-8,13H2,1-6H3/t17-,23+,24-,25-/m0/s1
InChIKeyZSEDCKGXJIOLPV-VUHWMDJISA-N
XLogP4.05
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] butanoate with MolForge

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Related Compounds

[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] undecanoate
CID 71727587
[(3aR,4S,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 2-naphthalen-1-ylacetate
CID 71541614
9-[[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-9-oxononanoic acid
CID 71727696
[(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 4-methylbenzoate
CID 71541415
[(5S,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] acetate
CID 14160030
(3aS,4R,9S,9aR)-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
CID 162951250
[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] methyl carbonate
CID 71712296
(5R,8aR,9R)-5-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11212513
[(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] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 22819965
(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;ethanol
CID 67769446
[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 71727697
(5aR,8aR,9R)-5-prop-2-enoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 10813588

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] butanoate?
The IUPAC name of [(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] butanoate (CID 71541308) is [(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] butanoate.
What is the SMILES notation for [(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] butanoate?
The canonical SMILES for [(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] butanoate is CCCC(=O)O[C@H]1c2cc(OC)c(OC)cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21.
What is the InChIKey of [(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] butanoate?
The InChIKey is ZSEDCKGXJIOLPV-VUHWMDJISA-N. The full InChI is InChI=1S/C27H32O9/c1-7-8-22(28)36-25-16-12-19(31-3)18(30-2)11-15(16)23(24-17(25)13-35-27(24)29)14-9-20(32-4)26(34-6)21(10-14)33-5/h9-12,17,23-25H,7-8,13H2,1-6H3/t17-,23+,24-,25-/m0/s1.
What are the key properties of [(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] butanoate?
[(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] butanoate has a molecular weight of 500.54 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] butanoate is sourced from PubChem (CID 71541308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).