[(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

C40H52O8 — CID 70480196

IUPAC[(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
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](Cc2ccccc2)OC2CCCCO2)[C@H](OC(=O)c2ccccc2)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C40H52O8/c1-43-37(41)21-11-3-2-10-20-33-34(25-24-32(28-30-16-6-4-7-17-30)46-38-22-12-14-26-44-38)36(48-40(42)31-18-8-5-9-19-31)29-35(33)47-39-23-13-15-27-45-39/h2,4-10,16-19,24-25,32-36,38-39H,3,11-15,20-23,26-29H2,1H3/b10-2-,25-24+/t32-,33-,34-,35+,36-,38?,39?/m1/s1
InChIKeySZSCNDVTZBNFSA-UPUNHFFUSA-N
MW660.85 g/mol
LogP7.76
Rot. Bonds16

About [(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

[(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 (PubChem CID 70480196) has the molecular formula C40H52O8 and a molecular weight of 660.85 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70480196
Molecular FormulaC40H52O8
Molecular Weight660.85 g/mol
Exact Mass660.37
IUPAC Name[(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
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](Cc2ccccc2)OC2CCCCO2)[C@H](OC(=O)c2ccccc2)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C40H52O8/c1-43-37(41)21-11-3-2-10-20-33-34(25-24-32(28-30-16-6-4-7-17-30)46-38-22-12-14-26-44-38)36(48-40(42)31-18-8-5-9-19-31)29-35(33)47-39-23-13-15-27-45-39/h2,4-10,16-19,24-25,32-36,38-39H,3,11-15,20-23,26-29H2,1H3/b10-2-,25-24+/t32-,33-,34-,35+,36-,38?,39?/m1/s1
InChIKeySZSCNDVTZBNFSA-UPUNHFFUSA-N
XLogP7.76
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.85
LogP ≤ 57.76
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]-4-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl] benzoate with MolForge

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Related Compounds

[(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
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
[(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
(Z)-7-[(1R,2R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70960097
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
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
(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
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-[2-(benzylcarbamothioyloxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 86585190
[(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
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
methyl (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70550373

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](Cc2ccccc2)OC2CCCCO2)[C@H](OC(=O)c2ccccc2)C[C@@H]1OC1CCCCO1.
What is the InChIKey of [(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?
The InChIKey is SZSCNDVTZBNFSA-UPUNHFFUSA-N. The full InChI is InChI=1S/C40H52O8/c1-43-37(41)21-11-3-2-10-20-33-34(25-24-32(28-30-16-6-4-7-17-30)46-38-22-12-14-26-44-38)36(48-40(42)31-18-8-5-9-19-31)29-35(33)47-39-23-13-15-27-45-39/h2,4-10,16-19,24-25,32-36,38-39H,3,11-15,20-23,26-29H2,1H3/b10-2-,25-24+/t32-,33-,34-,35+,36-,38?,39?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 660.85 g/mol, XLogP of 7.76, 16 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]-4-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl] benzoate is sourced from PubChem (CID 70480196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).