(Z)-7-[(1S,5R)-5-[(E,3R,5R)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

C27H42O5 — CID 70458816

IUPAC(Z)-7-[(1S,5R)-5-[(E,3R,5R)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCCCC[C@@H](C)C[C@H](/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O)OC1CCCCO1
InChIInChI=1S/C27H42O5/c1-3-4-11-21(2)20-23(32-27-14-9-10-19-31-27)16-17-24-22(15-18-25(24)28)12-7-5-6-8-13-26(29)30/h5,7,15-18,21-24,27H,3-4,6,8-14,19-20H2,1-2H3,(H,29,30)/b7-5-,17-16+/t21-,22+,23+,24-,27?/m1/s1
InChIKeyXGIRQKHLPXDCHP-PBKVDXSASA-N
MW446.63 g/mol
LogP6.24
Rot. Bonds15

About (Z)-7-[(1S,5R)-5-[(E,3R,5R)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

(Z)-7-[(1S,5R)-5-[(E,3R,5R)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid (PubChem CID 70458816) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is (Z)-7-[(1S,5R)-5-[(E,3R,5R)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,5R)-5-[(E,3R,5R)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
PubChem CID70458816
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name(Z)-7-[(1S,5R)-5-[(E,3R,5R)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCCCC[C@@H](C)C[C@H](/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O)OC1CCCCO1
InChIInChI=1S/C27H42O5/c1-3-4-11-21(2)20-23(32-27-14-9-10-19-31-27)16-17-24-22(15-18-25(24)28)12-7-5-6-8-13-26(29)30/h5,7,15-18,21-24,27H,3-4,6,8-14,19-20H2,1-2H3,(H,29,30)/b7-5-,17-16+/t21-,22+,23+,24-,27?/m1/s1
InChIKeyXGIRQKHLPXDCHP-PBKVDXSASA-N
XLogP6.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1S,5R)-5-[(E,3R,5R)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1S,5R)-5-[(E,3R)-3-(oxan-2-yloxy)oct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 70458815
(Z)-7-[(1S,5R)-5-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-4-oxocyclopent-2-en-1-yl]-N-methylsulfonylhept-5-enamide
CID 70517942
(E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid
CID 138980904
7-[(1S,5R)-5-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid
CID 56618961
[(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
(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 68771117
7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid
CID 56627510
(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoic acid
CID 70540149
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-deuterio-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 88768472
[(2S)-2-hydroxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropyl] 18-methylicosanoate
CID 157006068
(Z)-7-[(1R,2R)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70588280
(5Z,8S,9E)-8-hydroxy-10-[(1S,5S)-2-oxo-5-pentylcyclopent-3-en-1-yl]deca-5,9-dienoic acid
CID 131840062

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,5R)-5-[(E,3R,5R)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,5R)-5-[(E,3R,5R)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid (CID 70458816) is (Z)-7-[(1S,5R)-5-[(E,3R,5R)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,5R)-5-[(E,3R,5R)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,5R)-5-[(E,3R,5R)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid is CCCC[C@@H](C)C[C@H](/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O)OC1CCCCO1.
What is the InChIKey of (Z)-7-[(1S,5R)-5-[(E,3R,5R)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The InChIKey is XGIRQKHLPXDCHP-PBKVDXSASA-N. The full InChI is InChI=1S/C27H42O5/c1-3-4-11-21(2)20-23(32-27-14-9-10-19-31-27)16-17-24-22(15-18-25(24)28)12-7-5-6-8-13-26(29)30/h5,7,15-18,21-24,27H,3-4,6,8-14,19-20H2,1-2H3,(H,29,30)/b7-5-,17-16+/t21-,22+,23+,24-,27?/m1/s1.
What are the key properties of (Z)-7-[(1S,5R)-5-[(E,3R,5R)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
(Z)-7-[(1S,5R)-5-[(E,3R,5R)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid has a molecular weight of 446.63 g/mol, XLogP of 6.24, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,5R)-5-[(E,3R,5R)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 70458816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).