[(1S,2R,3R,4R)-4-benzoyloxy-3-[(E)-5-(furan-2-yl)-3-hydroxypent-1-enyl]-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] benzoate

C38H44O8 — CID 139219530

IUPAC[(1S,2R,3R,4R)-4-benzoyloxy-3-[(E)-5-(furan-2-yl)-3-hydroxypent-1-enyl]-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] benzoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(O)CCc2ccco2)[C@H](OC(=O)c2ccccc2)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C38H44O8/c1-27(2)44-36(40)20-12-4-3-11-19-32-33(24-22-30(39)21-23-31-18-13-25-43-31)35(46-38(42)29-16-9-6-10-17-29)26-34(32)45-37(41)28-14-7-5-8-15-28/h3,5-11,13-18,22,24-25,27,30,32-35,39H,4,12,19-21,23,26H2,1-2H3/b11-3-,24-22+/t30?,32-,33-,34+,35-/m1/s1
InChIKeyVTHNQYVQSZEXTM-PODGDFCLSA-N
MW628.76 g/mol
LogP7.28
Rot. Bonds16

About [(1S,2R,3R,4R)-4-benzoyloxy-3-[(E)-5-(furan-2-yl)-3-hydroxypent-1-enyl]-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] benzoate

[(1S,2R,3R,4R)-4-benzoyloxy-3-[(E)-5-(furan-2-yl)-3-hydroxypent-1-enyl]-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] benzoate (PubChem CID 139219530) has the molecular formula C38H44O8 and a molecular weight of 628.76 g/mol. Its IUPAC name is [(1S,2R,3R,4R)-4-benzoyloxy-3-[(E)-5-(furan-2-yl)-3-hydroxypent-1-enyl]-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] benzoate.

Molecular Properties

Compound Name[(1S,2R,3R,4R)-4-benzoyloxy-3-[(E)-5-(furan-2-yl)-3-hydroxypent-1-enyl]-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] benzoate
PubChem CID139219530
Molecular FormulaC38H44O8
Molecular Weight628.76 g/mol
Exact Mass628.30
IUPAC Name[(1S,2R,3R,4R)-4-benzoyloxy-3-[(E)-5-(furan-2-yl)-3-hydroxypent-1-enyl]-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] benzoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(O)CCc2ccco2)[C@H](OC(=O)c2ccccc2)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C38H44O8/c1-27(2)44-36(40)20-12-4-3-11-19-32-33(24-22-30(39)21-23-31-18-13-25-43-31)35(46-38(42)29-16-9-6-10-17-29)26-34(32)45-37(41)28-14-7-5-8-15-28/h3,5-11,13-18,22,24-25,27,30,32-35,39H,4,12,19-21,23,26H2,1-2H3/b11-3-,24-22+/t30?,32-,33-,34+,35-/m1/s1
InChIKeyVTHNQYVQSZEXTM-PODGDFCLSA-N
XLogP7.28
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,4R)-4-benzoyloxy-3-[(E)-5-(furan-2-yl)-3-hydroxypent-1-enyl]-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] benzoate with MolForge

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Related Compounds

propan-2-yl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 56845829
[(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
propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-[3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate
CID 91173364
[(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
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 10369032
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-propan-2-yloxycyclopentyl]hept-5-enoate
CID 90141838
7-[(1R)-2-[5-(furan-2-yl)-3-methoxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91343438
propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 139024558
propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]hept-5-enoate
CID 123715851
[(1R,2R,3S,4S)-4-benzoyloxy-3-formyl-2-[(Z)-5-methoxy-5-oxopent-2-enyl]cyclopentyl] benzoate
CID 10742183
propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70958041
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxycyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxycyclopentyl]hept-5-enoate
CID 159280659

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R)-4-benzoyloxy-3-[(E)-5-(furan-2-yl)-3-hydroxypent-1-enyl]-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] benzoate?
The IUPAC name of [(1S,2R,3R,4R)-4-benzoyloxy-3-[(E)-5-(furan-2-yl)-3-hydroxypent-1-enyl]-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] benzoate (CID 139219530) is [(1S,2R,3R,4R)-4-benzoyloxy-3-[(E)-5-(furan-2-yl)-3-hydroxypent-1-enyl]-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] benzoate.
What is the SMILES notation for [(1S,2R,3R,4R)-4-benzoyloxy-3-[(E)-5-(furan-2-yl)-3-hydroxypent-1-enyl]-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] benzoate?
The canonical SMILES for [(1S,2R,3R,4R)-4-benzoyloxy-3-[(E)-5-(furan-2-yl)-3-hydroxypent-1-enyl]-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] benzoate is CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(O)CCc2ccco2)[C@H](OC(=O)c2ccccc2)C[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,3R,4R)-4-benzoyloxy-3-[(E)-5-(furan-2-yl)-3-hydroxypent-1-enyl]-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] benzoate?
The InChIKey is VTHNQYVQSZEXTM-PODGDFCLSA-N. The full InChI is InChI=1S/C38H44O8/c1-27(2)44-36(40)20-12-4-3-11-19-32-33(24-22-30(39)21-23-31-18-13-25-43-31)35(46-38(42)29-16-9-6-10-17-29)26-34(32)45-37(41)28-14-7-5-8-15-28/h3,5-11,13-18,22,24-25,27,30,32-35,39H,4,12,19-21,23,26H2,1-2H3/b11-3-,24-22+/t30?,32-,33-,34+,35-/m1/s1.
What are the key properties of [(1S,2R,3R,4R)-4-benzoyloxy-3-[(E)-5-(furan-2-yl)-3-hydroxypent-1-enyl]-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] benzoate?
[(1S,2R,3R,4R)-4-benzoyloxy-3-[(E)-5-(furan-2-yl)-3-hydroxypent-1-enyl]-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] benzoate has a molecular weight of 628.76 g/mol, XLogP of 7.28, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R)-4-benzoyloxy-3-[(E)-5-(furan-2-yl)-3-hydroxypent-1-enyl]-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl] benzoate is sourced from PubChem (CID 139219530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).