5-[(1R,2R,3R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentanecarbonyl]oxyhept-6-enoic acid

C22H32O7 — CID 139636328

IUPAC5-[(1R,2R,3R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentanecarbonyl]oxyhept-6-enoic acid
SMILESC=CC(CCCC(=O)O)OC(=O)[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)C1CCCCC1
InChIInChI=1S/C22H32O7/c1-2-15(9-6-10-20(26)27)29-22(28)21-16(18(24)13-19(21)25)11-12-17(23)14-7-4-3-5-8-14/h2,11-12,14-18,21,23-24H,1,3-10,13H2,(H,26,27)/b12-11+/t15?,16-,17+,18+,21+/m0/s1
InChIKeyOMPYCYGHPVFWCQ-MCIFWEBZSA-N
MW408.49 g/mol
LogP2.40
Rot. Bonds10

About 5-[(1R,2R,3R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentanecarbonyl]oxyhept-6-enoic acid

5-[(1R,2R,3R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentanecarbonyl]oxyhept-6-enoic acid (PubChem CID 139636328) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is 5-[(1R,2R,3R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentanecarbonyl]oxyhept-6-enoic acid.

Molecular Properties

Compound Name5-[(1R,2R,3R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentanecarbonyl]oxyhept-6-enoic acid
PubChem CID139636328
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name5-[(1R,2R,3R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentanecarbonyl]oxyhept-6-enoic acid
SMILESC=CC(CCCC(=O)O)OC(=O)[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)C1CCCCC1
InChIInChI=1S/C22H32O7/c1-2-15(9-6-10-20(26)27)29-22(28)21-16(18(24)13-19(21)25)11-12-17(23)14-7-4-3-5-8-14/h2,11-12,14-18,21,23-24H,1,3-10,13H2,(H,26,27)/b12-11+/t15?,16-,17+,18+,21+/m0/s1
InChIKeyOMPYCYGHPVFWCQ-MCIFWEBZSA-N
XLogP2.40
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(1R,2R,3R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentanecarbonyl]oxyhept-6-enoic acid with MolForge

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Related Compounds

4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 70425223
(5Z)-5-[(1S,2S,3S,6S)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methoxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 70426746
4-[(1S,2S,3S,6S)-2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 70403555
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70606608
5-[[(1S,2R,3R,5S)-5-chloro-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxycyclopentyl]methylsulfanyl]pentanoic acid
CID 11441096
(E,9S)-11-[(1S,2R,5R)-2-ethyl-5-hydroxy-3-oxocyclopentyl]-9-hydroxyundec-10-enoic acid
CID 131839836
7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54065316
(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
CID 70433900
(E,7Z)-7-[2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoic acid
CID 88641090
(5E)-5-[(3aS,4R,5R,6aR)-4-[(E,3R)-5-cyclohexyl-3-hydroxyhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828412
5-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 171116178
4-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyundec-1-enyl]-5-oxocyclopentyl]butanoic acid
CID 154734353

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R,3R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentanecarbonyl]oxyhept-6-enoic acid?
The IUPAC name of 5-[(1R,2R,3R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentanecarbonyl]oxyhept-6-enoic acid (CID 139636328) is 5-[(1R,2R,3R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentanecarbonyl]oxyhept-6-enoic acid.
What is the SMILES notation for 5-[(1R,2R,3R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentanecarbonyl]oxyhept-6-enoic acid?
The canonical SMILES for 5-[(1R,2R,3R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentanecarbonyl]oxyhept-6-enoic acid is C=CC(CCCC(=O)O)OC(=O)[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)C1CCCCC1.
What is the InChIKey of 5-[(1R,2R,3R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentanecarbonyl]oxyhept-6-enoic acid?
The InChIKey is OMPYCYGHPVFWCQ-MCIFWEBZSA-N. The full InChI is InChI=1S/C22H32O7/c1-2-15(9-6-10-20(26)27)29-22(28)21-16(18(24)13-19(21)25)11-12-17(23)14-7-4-3-5-8-14/h2,11-12,14-18,21,23-24H,1,3-10,13H2,(H,26,27)/b12-11+/t15?,16-,17+,18+,21+/m0/s1.
What are the key properties of 5-[(1R,2R,3R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentanecarbonyl]oxyhept-6-enoic acid?
5-[(1R,2R,3R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentanecarbonyl]oxyhept-6-enoic acid has a molecular weight of 408.49 g/mol, XLogP of 2.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R,3R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentanecarbonyl]oxyhept-6-enoic acid is sourced from PubChem (CID 139636328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).