propan-2-yl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-octylcyclopentyl]propyl]-2,3-dihydrothiophene-2-carboxylate

C24H41ClO3S — CID 89190435

About propan-2-yl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-octylcyclopentyl]propyl]-2,3-dihydrothiophene-2-carboxylate

propan-2-yl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-octylcyclopentyl]propyl]-2,3-dihydrothiophene-2-carboxylate (PubChem CID 89190435) has the molecular formula C24H41ClO3S and a molecular weight of 445.11 g/mol. Its IUPAC name is propan-2-yl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-octylcyclopentyl]propyl]-2,3-dihydrothiophene-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-octylcyclopentyl]propyl]-2,3-dihydrothiophene-2-carboxylate
• PubChem CID: 89190435
• Molecular Formula: C24H41ClO3S
• Molecular Weight: 445.11 g/mol
• Exact Mass: 444.25
• IUPAC Name: propan-2-yl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-octylcyclopentyl]propyl]-2,3-dihydrothiophene-2-carboxylate
• SMILES: CCCCCCCCC1[C@@H](CCCC2=CCC(C(=O)OC(C)C)S2)C(Cl)C[C@H]1O
• InChI: InChI=1S/C24H41ClO3S/c1-4-5-6-7-8-9-12-20-19(21(25)16-22(20)26)13-10-11-18-14-15-23(29-18)24(27)28-17(2)3/h14,17,19-23,26H,4-13,15-16H2,1-3H3/t19-,20?,21?,22-,23?/m1/s1
• InChIKey: YVOUGLMNVRFLNL-BVHRVAMWSA-N
• XLogP: 6.85
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.11
LogP ≤ 5	6.85
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 propan-2-yl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-octylcyclopentyl]propyl]-2,3-dihydrothiophene-2-carboxylate?

The IUPAC name of propan-2-yl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-octylcyclopentyl]propyl]-2,3-dihydrothiophene-2-carboxylate (CID 89190435) is propan-2-yl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-octylcyclopentyl]propyl]-2,3-dihydrothiophene-2-carboxylate.

What is the SMILES notation for propan-2-yl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-octylcyclopentyl]propyl]-2,3-dihydrothiophene-2-carboxylate?

The canonical SMILES for propan-2-yl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-octylcyclopentyl]propyl]-2,3-dihydrothiophene-2-carboxylate is CCCCCCCCC1[C@@H](CCCC2=CCC(C(=O)OC(C)C)S2)C(Cl)C[C@H]1O.

What is the InChIKey of propan-2-yl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-octylcyclopentyl]propyl]-2,3-dihydrothiophene-2-carboxylate?

The InChIKey is YVOUGLMNVRFLNL-BVHRVAMWSA-N. The full InChI is InChI=1S/C24H41ClO3S/c1-4-5-6-7-8-9-12-20-19(21(25)16-22(20)26)13-10-11-18-14-15-23(29-18)24(27)28-17(2)3/h14,17,19-23,26H,4-13,15-16H2,1-3H3/t19-,20?,21?,22-,23?/m1/s1.

What are the key properties of propan-2-yl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-octylcyclopentyl]propyl]-2,3-dihydrothiophene-2-carboxylate?

propan-2-yl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-octylcyclopentyl]propyl]-2,3-dihydrothiophene-2-carboxylate has a molecular weight of 445.11 g/mol, XLogP of 6.85, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-octylcyclopentyl]propyl]-2,3-dihydrothiophene-2-carboxylate is sourced from PubChem (CID 89190435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).