methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate

C23H37ClO3S — CID 67245477

About methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate

methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate (PubChem CID 67245477) has the molecular formula C23H37ClO3S and a molecular weight of 429.07 g/mol. Its IUPAC name is methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate.

Molecular Properties

• Compound Name: methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate
• PubChem CID: 67245477
• Molecular Formula: C23H37ClO3S
• Molecular Weight: 429.07 g/mol
• Exact Mass: 428.22
• IUPAC Name: methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate
• SMILES: CCCCCC(O)c1ccc([C@H]2CC[C@@H](Cl)[C@@H]2CCCCCCC(=O)OC)s1
• InChI: InChI=1S/C23H37ClO3S/c1-3-4-7-11-20(25)22-16-15-21(28-22)18-13-14-19(24)17(18)10-8-5-6-9-12-23(26)27-2/h15-20,25H,3-14H2,1-2H3/t17-,18+,19-,20?/m1/s1
• InChIKey: JOKHUGGYPJWGKH-BMHONFFRSA-N
• XLogP: 6.98
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.07
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate?

The IUPAC name of methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate (CID 67245477) is methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate.

What is the SMILES notation for methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate?

The canonical SMILES for methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate is CCCCCC(O)c1ccc([C@H]2CC[C@@H](Cl)[C@@H]2CCCCCCC(=O)OC)s1.

What is the InChIKey of methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate?

The InChIKey is JOKHUGGYPJWGKH-BMHONFFRSA-N. The full InChI is InChI=1S/C23H37ClO3S/c1-3-4-7-11-20(25)22-16-15-21(28-22)18-13-14-19(24)17(18)10-8-5-6-9-12-23(26)27-2/h15-20,25H,3-14H2,1-2H3/t17-,18+,19-,20?/m1/s1.

What are the key properties of methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate?

methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate has a molecular weight of 429.07 g/mol, XLogP of 6.98, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate is sourced from PubChem (CID 67245477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).