(Z)-7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoic acid

C27H39ClO4 — CID 58894604

About (Z)-7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 58894604) has the molecular formula C27H39ClO4 and a molecular weight of 463.06 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoic acid
• PubChem CID: 58894604
• Molecular Formula: C27H39ClO4
• Molecular Weight: 463.06 g/mol
• Exact Mass: 462.25
• IUPAC Name: (Z)-7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoic acid
• SMILES: O=C(O)CCC/C=C\C[C@H]1[C@H](Cl)CC(O)[C@@H]1c1ccc(C(O)CCC2CCCCC2)cc1
• InChI: InChI=1S/C27H39ClO4/c28-23-18-25(30)27(22(23)10-6-1-2-7-11-26(31)32)21-15-13-20(14-16-21)24(29)17-12-19-8-4-3-5-9-19/h1,6,13-16,19,22-25,27,29-30H,2-5,7-12,17-18H2,(H,31,32)/b6-1-/t22-,23+,24?,25?,27+/m0/s1
• InChIKey: XXHQAVRFTQVEFZ-PZIGLHHISA-N
• XLogP: 6.35
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.06
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoic acid (CID 58894604) is (Z)-7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1[C@H](Cl)CC(O)[C@@H]1c1ccc(C(O)CCC2CCCCC2)cc1.

What is the InChIKey of (Z)-7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoic acid?

The InChIKey is XXHQAVRFTQVEFZ-PZIGLHHISA-N. The full InChI is InChI=1S/C27H39ClO4/c28-23-18-25(30)27(22(23)10-6-1-2-7-11-26(31)32)21-15-13-20(14-16-21)24(29)17-12-19-8-4-3-5-9-19/h1,6,13-16,19,22-25,27,29-30H,2-5,7-12,17-18H2,(H,31,32)/b6-1-/t22-,23+,24?,25?,27+/m0/s1.

What are the key properties of (Z)-7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoic acid?

(Z)-7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 463.06 g/mol, XLogP of 6.35, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 58894604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).