(Z)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one

C23H37ClO3 — CID 58319509

About (Z)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one

(Z)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one (PubChem CID 58319509) has the molecular formula C23H37ClO3 and a molecular weight of 397.00 g/mol. Its IUPAC name is (Z)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one.

Molecular Properties

• Compound Name: (Z)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one
• PubChem CID: 58319509
• Molecular Formula: C23H37ClO3
• Molecular Weight: 397.00 g/mol
• Exact Mass: 396.24
• IUPAC Name: (Z)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one
• SMILES: CCC1(C(O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(C)=O)[C@H](Cl)C[C@H]2O)CCC1
• InChI: InChI=1S/C23H37ClO3/c1-3-23(14-9-15-23)22(27)13-8-12-19-18(20(24)16-21(19)26)11-7-5-4-6-10-17(2)25/h5,7-8,12,18-22,26-27H,3-4,6,9-11,13-16H2,1-2H3/b7-5-,12-8+/t18-,19-,20-,21-,22?/m1/s1
• InChIKey: BTOSKRWZDRCOHM-PXSWYXSISA-N
• XLogP: 5.18
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.00
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
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)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one?

The IUPAC name of (Z)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one (CID 58319509) is (Z)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one.

What is the SMILES notation for (Z)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one?

The canonical SMILES for (Z)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one is CCC1(C(O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(C)=O)[C@H](Cl)C[C@H]2O)CCC1.

What is the InChIKey of (Z)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one?

The InChIKey is BTOSKRWZDRCOHM-PXSWYXSISA-N. The full InChI is InChI=1S/C23H37ClO3/c1-3-23(14-9-15-23)22(27)13-8-12-19-18(20(24)16-21(19)26)11-7-5-4-6-10-17(2)25/h5,7-8,12,18-22,26-27H,3-4,6,9-11,13-16H2,1-2H3/b7-5-,12-8+/t18-,19-,20-,21-,22?/m1/s1.

What are the key properties of (Z)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one?

(Z)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one has a molecular weight of 397.00 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one is sourced from PubChem (CID 58319509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).