methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[hydroxy(phenyl)methyl]phenyl]cyclopentyl]hept-5-enoate

C26H31ClO4 — CID 68864835

About methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[hydroxy(phenyl)methyl]phenyl]cyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[hydroxy(phenyl)methyl]phenyl]cyclopentyl]hept-5-enoate (PubChem CID 68864835) has the molecular formula C26H31ClO4 and a molecular weight of 442.98 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[hydroxy(phenyl)methyl]phenyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[hydroxy(phenyl)methyl]phenyl]cyclopentyl]hept-5-enoate
• PubChem CID: 68864835
• Molecular Formula: C26H31ClO4
• Molecular Weight: 442.98 g/mol
• Exact Mass: 442.19
• IUPAC Name: methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[hydroxy(phenyl)methyl]phenyl]cyclopentyl]hept-5-enoate
• SMILES: COC(=O)CCC/C=C\C[C@@H]1[C@@H](c2ccc(C(O)c3ccccc3)cc2)[C@H](O)C[C@@H]1Cl
• InChI: InChI=1S/C26H31ClO4/c1-31-24(29)12-8-3-2-7-11-21-22(27)17-23(28)25(21)18-13-15-20(16-14-18)26(30)19-9-5-4-6-10-19/h2,4-7,9-10,13-16,21-23,25-26,28,30H,3,8,11-12,17H2,1H3/b7-2-/t21-,22-,23+,25+,26?/m0/s1
• InChIKey: FNPLOLLSWQKVIM-KESWISLKSA-N
• XLogP: 5.13
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.98
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[hydroxy(phenyl)methyl]phenyl]cyclopentyl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[hydroxy(phenyl)methyl]phenyl]cyclopentyl]hept-5-enoate (CID 68864835) is methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[hydroxy(phenyl)methyl]phenyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[hydroxy(phenyl)methyl]phenyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[hydroxy(phenyl)methyl]phenyl]cyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@@H]1[C@@H](c2ccc(C(O)c3ccccc3)cc2)[C@H](O)C[C@@H]1Cl.

What is the InChIKey of methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[hydroxy(phenyl)methyl]phenyl]cyclopentyl]hept-5-enoate?

The InChIKey is FNPLOLLSWQKVIM-KESWISLKSA-N. The full InChI is InChI=1S/C26H31ClO4/c1-31-24(29)12-8-3-2-7-11-21-22(27)17-23(28)25(21)18-13-15-20(16-14-18)26(30)19-9-5-4-6-10-19/h2,4-7,9-10,13-16,21-23,25-26,28,30H,3,8,11-12,17H2,1H3/b7-2-/t21-,22-,23+,25+,26?/m0/s1.

What are the key properties of methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[hydroxy(phenyl)methyl]phenyl]cyclopentyl]hept-5-enoate?

methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[hydroxy(phenyl)methyl]phenyl]cyclopentyl]hept-5-enoate has a molecular weight of 442.98 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[hydroxy(phenyl)methyl]phenyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 68864835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).