[(5S,6R,7R,9S)-5,9-dimethoxy-8-methyl-6-(4-methylbenzoyl)oxy-5-(2-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl] 4-methylbenzoate

C37H38O6 — CID 166989093

IUPAC[(5S,6R,7R,9S)-5,9-dimethoxy-8-methyl-6-(4-methylbenzoyl)oxy-5-(2-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl] 4-methylbenzoate
SMILESCO[C@@H]1c2ccccc2[C@@](OC)(c2ccccc2C)[C@H](OC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)C1C
InChIInChI=1S/C37H38O6/c1-23-15-19-27(20-16-23)35(38)42-33-26(4)32(40-5)29-12-8-10-14-31(29)37(41-6,30-13-9-7-11-25(30)3)34(33)43-36(39)28-21-17-24(2)18-22-28/h7-22,26,32-34H,1-6H3/t26?,32-,33+,34+,37-/m0/s1
InChIKeyZVFGEXMGKCBGBW-QGDXTJMXSA-N
MW578.71 g/mol
LogP7.29
Rot. Bonds7

About [(5S,6R,7R,9S)-5,9-dimethoxy-8-methyl-6-(4-methylbenzoyl)oxy-5-(2-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl] 4-methylbenzoate

[(5S,6R,7R,9S)-5,9-dimethoxy-8-methyl-6-(4-methylbenzoyl)oxy-5-(2-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl] 4-methylbenzoate (PubChem CID 166989093) has the molecular formula C37H38O6 and a molecular weight of 578.71 g/mol. Its IUPAC name is [(5S,6R,7R,9S)-5,9-dimethoxy-8-methyl-6-(4-methylbenzoyl)oxy-5-(2-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(5S,6R,7R,9S)-5,9-dimethoxy-8-methyl-6-(4-methylbenzoyl)oxy-5-(2-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl] 4-methylbenzoate
PubChem CID166989093
Molecular FormulaC37H38O6
Molecular Weight578.71 g/mol
Exact Mass578.27
IUPAC Name[(5S,6R,7R,9S)-5,9-dimethoxy-8-methyl-6-(4-methylbenzoyl)oxy-5-(2-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl] 4-methylbenzoate
SMILESCO[C@@H]1c2ccccc2[C@@](OC)(c2ccccc2C)[C@H](OC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)C1C
InChIInChI=1S/C37H38O6/c1-23-15-19-27(20-16-23)35(38)42-33-26(4)32(40-5)29-12-8-10-14-31(29)37(41-6,30-13-9-7-11-25(30)3)34(33)43-36(39)28-21-17-24(2)18-22-28/h7-22,26,32-34H,1-6H3/t26?,32-,33+,34+,37-/m0/s1
InChIKeyZVFGEXMGKCBGBW-QGDXTJMXSA-N
XLogP7.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(5S,6R,7R,9S)-5,9-dimethoxy-8-methyl-6-(4-methylbenzoyl)oxy-5-(2-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl] 4-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,6R,7R,9S)-5,9-dimethoxy-8-methyl-6-(4-methylbenzoyl)oxy-5-(2-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl] 4-methylbenzoate?
The IUPAC name of [(5S,6R,7R,9S)-5,9-dimethoxy-8-methyl-6-(4-methylbenzoyl)oxy-5-(2-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl] 4-methylbenzoate (CID 166989093) is [(5S,6R,7R,9S)-5,9-dimethoxy-8-methyl-6-(4-methylbenzoyl)oxy-5-(2-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl] 4-methylbenzoate.
What is the SMILES notation for [(5S,6R,7R,9S)-5,9-dimethoxy-8-methyl-6-(4-methylbenzoyl)oxy-5-(2-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl] 4-methylbenzoate?
The canonical SMILES for [(5S,6R,7R,9S)-5,9-dimethoxy-8-methyl-6-(4-methylbenzoyl)oxy-5-(2-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl] 4-methylbenzoate is CO[C@@H]1c2ccccc2[C@@](OC)(c2ccccc2C)[C@H](OC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)C1C.
What is the InChIKey of [(5S,6R,7R,9S)-5,9-dimethoxy-8-methyl-6-(4-methylbenzoyl)oxy-5-(2-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl] 4-methylbenzoate?
The InChIKey is ZVFGEXMGKCBGBW-QGDXTJMXSA-N. The full InChI is InChI=1S/C37H38O6/c1-23-15-19-27(20-16-23)35(38)42-33-26(4)32(40-5)29-12-8-10-14-31(29)37(41-6,30-13-9-7-11-25(30)3)34(33)43-36(39)28-21-17-24(2)18-22-28/h7-22,26,32-34H,1-6H3/t26?,32-,33+,34+,37-/m0/s1.
What are the key properties of [(5S,6R,7R,9S)-5,9-dimethoxy-8-methyl-6-(4-methylbenzoyl)oxy-5-(2-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl] 4-methylbenzoate?
[(5S,6R,7R,9S)-5,9-dimethoxy-8-methyl-6-(4-methylbenzoyl)oxy-5-(2-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl] 4-methylbenzoate has a molecular weight of 578.71 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6R,7R,9S)-5,9-dimethoxy-8-methyl-6-(4-methylbenzoyl)oxy-5-(2-methylphenyl)-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl] 4-methylbenzoate is sourced from PubChem (CID 166989093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).