(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

C27H45ClO5 — CID 68771117

IUPAC(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
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](Cl)C[C@H]1OC1CCCCO1
InChIInChI=1S/C27H45ClO5/c1-3-4-11-20(2)18-21(29)15-16-23-22(12-7-5-6-8-13-26(30)31)24(28)19-25(23)33-27-14-9-10-17-32-27/h5,7,15-16,20-25,27,29H,3-4,6,8-14,17-19H2,1-2H3,(H,30,31)/b7-5-,16-15+/t20-,21+,22+,23-,24-,25+,27?/m0/s1
InChIKeyQOZACTCAEBLWDF-KCJOUPKHSA-N
MW485.11 g/mol
LogP6.48
Rot. Bonds15

About (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

(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 (PubChem CID 68771117) has the molecular formula C27H45ClO5 and a molecular weight of 485.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68771117
Molecular FormulaC27H45ClO5
Molecular Weight485.11 g/mol
Exact Mass484.30
IUPAC Name(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
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](Cl)C[C@H]1OC1CCCCO1
InChIInChI=1S/C27H45ClO5/c1-3-4-11-20(2)18-21(29)15-16-23-22(12-7-5-6-8-13-26(30)31)24(28)19-25(23)33-27-14-9-10-17-32-27/h5,7,15-16,20-25,27,29H,3-4,6,8-14,17-19H2,1-2H3,(H,30,31)/b7-5-,16-15+/t20-,21+,22+,23-,24-,25+,27?/m0/s1
InChIKeyQOZACTCAEBLWDF-KCJOUPKHSA-N
XLogP6.48
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.11
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(E)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 68937871
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,5R)-5-chloro-2-[4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 56998868
(E)-7-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 87567584
7-[(1R,2S,3R,5S)-2-[(7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-oxooct-1-enyl]-5-chloro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 68937628
(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
(Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15199063
methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 139626843
[(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](Cl)C[C@H]1OC1CCCCO1.
What is the InChIKey of (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?
The InChIKey is QOZACTCAEBLWDF-KCJOUPKHSA-N. The full InChI is InChI=1S/C27H45ClO5/c1-3-4-11-20(2)18-21(29)15-16-23-22(12-7-5-6-8-13-26(30)31)24(28)19-25(23)33-27-14-9-10-17-32-27/h5,7,15-16,20-25,27,29H,3-4,6,8-14,17-19H2,1-2H3,(H,30,31)/b7-5-,16-15+/t20-,21+,22+,23-,24-,25+,27?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 485.11 g/mol, XLogP of 6.48, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68771117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).