3-[3-[[(1R,3R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]methyl]phenyl]propanal

C27H35ClO3 — CID 89058938

About 3-[3-[[(1R,3R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]methyl]phenyl]propanal

3-[3-[[(1R,3R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]methyl]phenyl]propanal (PubChem CID 89058938) has the molecular formula C27H35ClO3 and a molecular weight of 443.03 g/mol. Its IUPAC name is 3-[3-[[(1R,3R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]methyl]phenyl]propanal.

Molecular Properties

• Compound Name: 3-[3-[[(1R,3R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]methyl]phenyl]propanal
• PubChem CID: 89058938
• Molecular Formula: C27H35ClO3
• Molecular Weight: 443.03 g/mol
• Exact Mass: 442.23
• IUPAC Name: 3-[3-[[(1R,3R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]methyl]phenyl]propanal
• SMILES: CCCCCC(O)c1ccc(C2[C@@H](Cc3cccc(CCC=O)c3)C(Cl)C[C@H]2O)cc1
• InChI: InChI=1S/C27H35ClO3/c1-2-3-4-10-25(30)21-11-13-22(14-12-21)27-23(24(28)18-26(27)31)17-20-8-5-7-19(16-20)9-6-15-29/h5,7-8,11-16,23-27,30-31H,2-4,6,9-10,17-18H2,1H3/t23-,24?,25?,26+,27?/m0/s1
• InChIKey: HDTGOAIINXJQOH-RBFDBVRQSA-N
• XLogP: 5.75
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.03
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(1R,3R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]methyl]phenyl]propanal?

The IUPAC name of 3-[3-[[(1R,3R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]methyl]phenyl]propanal (CID 89058938) is 3-[3-[[(1R,3R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]methyl]phenyl]propanal.

What is the SMILES notation for 3-[3-[[(1R,3R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]methyl]phenyl]propanal?

The canonical SMILES for 3-[3-[[(1R,3R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]methyl]phenyl]propanal is CCCCCC(O)c1ccc(C2[C@@H](Cc3cccc(CCC=O)c3)C(Cl)C[C@H]2O)cc1.

What is the InChIKey of 3-[3-[[(1R,3R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]methyl]phenyl]propanal?

The InChIKey is HDTGOAIINXJQOH-RBFDBVRQSA-N. The full InChI is InChI=1S/C27H35ClO3/c1-2-3-4-10-25(30)21-11-13-22(14-12-21)27-23(24(28)18-26(27)31)17-20-8-5-7-19(16-20)9-6-15-29/h5,7-8,11-16,23-27,30-31H,2-4,6,9-10,17-18H2,1H3/t23-,24?,25?,26+,27?/m0/s1.

What are the key properties of 3-[3-[[(1R,3R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]methyl]phenyl]propanal?

3-[3-[[(1R,3R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]methyl]phenyl]propanal has a molecular weight of 443.03 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(1R,3R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]methyl]phenyl]propanal is sourced from PubChem (CID 89058938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).