[(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate

C40H60O8 — CID 70478991

IUPAC[(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate
SMILESCCCC[C@H](C)C[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC2CCCCO2)C[C@H]1OC(=O)c1ccccc1)OC1CCCCO1
InChIInChI=1S/C40H60O8/c1-4-5-17-30(2)28-32(46-38-22-13-15-26-44-38)24-25-34-33(20-11-6-7-12-21-37(41)43-3)35(47-39-23-14-16-27-45-39)29-36(34)48-40(42)31-18-9-8-10-19-31/h6,8-11,18-19,24-25,30,32-36,38-39H,4-5,7,12-17,20-23,26-29H2,1-3H3/b11-6-,25-24+/t30-,32+,33+,34+,35-,36+,38?,39?/m0/s1
InChIKeyOQCLASYSOWCCMR-RQSUKHTGSA-N
MW668.91 g/mol
LogP8.73
Rot. Bonds19

About [(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate

[(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate (PubChem CID 70478991) has the molecular formula C40H60O8 and a molecular weight of 668.91 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate
PubChem CID70478991
Molecular FormulaC40H60O8
Molecular Weight668.91 g/mol
Exact Mass668.43
IUPAC Name[(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate
SMILESCCCC[C@H](C)C[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC2CCCCO2)C[C@H]1OC(=O)c1ccccc1)OC1CCCCO1
InChIInChI=1S/C40H60O8/c1-4-5-17-30(2)28-32(46-38-22-13-15-26-44-38)24-25-34-33(20-11-6-7-12-21-37(41)43-3)35(47-39-23-14-16-27-45-39)29-36(34)48-40(42)31-18-9-8-10-19-31/h6,8-11,18-19,24-25,30,32-36,38-39H,4-5,7,12-17,20-23,26-29H2,1-3H3/b11-6-,25-24+/t30-,32+,33+,34+,35-,36+,38?,39?/m0/s1
InChIKeyOQCLASYSOWCCMR-RQSUKHTGSA-N
XLogP8.73
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.91
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate with MolForge

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Related Compounds

[(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl] benzoate
CID 70480196
methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70578013
7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 91115929
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 11813017
methyl 7-[(1R,2R,3R,5S)-5-bromo-2-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 56615098
methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]hept-5-enoate
CID 70548451
(Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67859580
[(1R,2S,3R,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate
CID 67797043
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-(oxan-2-yloxy)oct-1-en-5-ynyl]cyclopentyl]hept-5-enoate
CID 14445350
methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate
CID 70623069
methyl (Z)-7-[(1R,2R,3R,5R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-formyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 88735860
[(1S,2R,3R,4R)-3-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-2-(7-methoxy-7-oxoheptyl)-4-(oxan-2-yloxy)cyclopentyl] benzoate
CID 13080756

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate?
The IUPAC name of [(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate (CID 70478991) is [(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate.
What is the SMILES notation for [(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate?
The canonical SMILES for [(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate is CCCC[C@H](C)C[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC2CCCCO2)C[C@H]1OC(=O)c1ccccc1)OC1CCCCO1.
What is the InChIKey of [(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate?
The InChIKey is OQCLASYSOWCCMR-RQSUKHTGSA-N. The full InChI is InChI=1S/C40H60O8/c1-4-5-17-30(2)28-32(46-38-22-13-15-26-44-38)24-25-34-33(20-11-6-7-12-21-37(41)43-3)35(47-39-23-14-16-27-45-39)29-36(34)48-40(42)31-18-9-8-10-19-31/h6,8-11,18-19,24-25,30,32-36,38-39H,4-5,7,12-17,20-23,26-29H2,1-3H3/b11-6-,25-24+/t30-,32+,33+,34+,35-,36+,38?,39?/m0/s1.
What are the key properties of [(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate?
[(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate has a molecular weight of 668.91 g/mol, XLogP of 8.73, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate is sourced from PubChem (CID 70478991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).