[(1R,4R,5S)-5-[(1S,2R,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-4-methylcyclopent-2-en-1-yl] benzoate

C31H40O6 — CID 11799805

IUPAC[(1R,4R,5S)-5-[(1S,2R,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-4-methylcyclopent-2-en-1-yl] benzoate
SMILESCC(=O)OC[C@H]1[C@H]([C@@H]2[C@H](C)C=C[C@H]2OC(=O)c2ccccc2)[C@H](/C(C)=C\CC=C(C)C)C[C@H]1OC(C)=O
InChIInChI=1S/C31H40O6/c1-19(2)11-10-12-20(3)25-17-28(36-23(6)33)26(18-35-22(5)32)30(25)29-21(4)15-16-27(29)37-31(34)24-13-8-7-9-14-24/h7-9,11-16,21,25-30H,10,17-18H2,1-6H3/b20-12-/t21-,25+,26-,27-,28-,29-,30-/m1/s1
InChIKeyYVNMKJKBVFXVOH-DQPCITSTSA-N
MW508.66 g/mol
LogP6.08
Rot. Bonds9

About [(1R,4R,5S)-5-[(1S,2R,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-4-methylcyclopent-2-en-1-yl] benzoate

[(1R,4R,5S)-5-[(1S,2R,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-4-methylcyclopent-2-en-1-yl] benzoate (PubChem CID 11799805) has the molecular formula C31H40O6 and a molecular weight of 508.66 g/mol. Its IUPAC name is [(1R,4R,5S)-5-[(1S,2R,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-4-methylcyclopent-2-en-1-yl] benzoate.

Molecular Properties

Compound Name[(1R,4R,5S)-5-[(1S,2R,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-4-methylcyclopent-2-en-1-yl] benzoate
PubChem CID11799805
Molecular FormulaC31H40O6
Molecular Weight508.66 g/mol
Exact Mass508.28
IUPAC Name[(1R,4R,5S)-5-[(1S,2R,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-4-methylcyclopent-2-en-1-yl] benzoate
SMILESCC(=O)OC[C@H]1[C@H]([C@@H]2[C@H](C)C=C[C@H]2OC(=O)c2ccccc2)[C@H](/C(C)=C\CC=C(C)C)C[C@H]1OC(C)=O
InChIInChI=1S/C31H40O6/c1-19(2)11-10-12-20(3)25-17-28(36-23(6)33)26(18-35-22(5)32)30(25)29-21(4)15-16-27(29)37-31(34)24-13-8-7-9-14-24/h7-9,11-16,21,25-30H,10,17-18H2,1-6H3/b20-12-/t21-,25+,26-,27-,28-,29-,30-/m1/s1
InChIKeyYVNMKJKBVFXVOH-DQPCITSTSA-N
XLogP6.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5S)-5-[(1S,2R,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-4-methylcyclopent-2-en-1-yl] benzoate?
The IUPAC name of [(1R,4R,5S)-5-[(1S,2R,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-4-methylcyclopent-2-en-1-yl] benzoate (CID 11799805) is [(1R,4R,5S)-5-[(1S,2R,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-4-methylcyclopent-2-en-1-yl] benzoate.
What is the SMILES notation for [(1R,4R,5S)-5-[(1S,2R,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-4-methylcyclopent-2-en-1-yl] benzoate?
The canonical SMILES for [(1R,4R,5S)-5-[(1S,2R,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-4-methylcyclopent-2-en-1-yl] benzoate is CC(=O)OC[C@H]1[C@H]([C@@H]2[C@H](C)C=C[C@H]2OC(=O)c2ccccc2)[C@H](/C(C)=C\CC=C(C)C)C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,4R,5S)-5-[(1S,2R,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-4-methylcyclopent-2-en-1-yl] benzoate?
The InChIKey is YVNMKJKBVFXVOH-DQPCITSTSA-N. The full InChI is InChI=1S/C31H40O6/c1-19(2)11-10-12-20(3)25-17-28(36-23(6)33)26(18-35-22(5)32)30(25)29-21(4)15-16-27(29)37-31(34)24-13-8-7-9-14-24/h7-9,11-16,21,25-30H,10,17-18H2,1-6H3/b20-12-/t21-,25+,26-,27-,28-,29-,30-/m1/s1.
What are the key properties of [(1R,4R,5S)-5-[(1S,2R,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-4-methylcyclopent-2-en-1-yl] benzoate?
[(1R,4R,5S)-5-[(1S,2R,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-4-methylcyclopent-2-en-1-yl] benzoate has a molecular weight of 508.66 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5S)-5-[(1S,2R,3R,5R)-3-acetyloxy-2-(acetyloxymethyl)-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl]-4-methylcyclopent-2-en-1-yl] benzoate is sourced from PubChem (CID 11799805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).