deuteriomethyl 7-[(1R,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate

C26H31ClO5S — CID 91514437

About deuteriomethyl 7-[(1R,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate

deuteriomethyl 7-[(1R,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate (PubChem CID 91514437) has the molecular formula C26H31ClO5S and a molecular weight of 492.06 g/mol. Its IUPAC name is deuteriomethyl 7-[(1R,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: deuteriomethyl 7-[(1R,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate
• PubChem CID: 91514437
• Molecular Formula: C26H31ClO5S
• Molecular Weight: 492.06 g/mol
• Exact Mass: 491.16
• IUPAC Name: deuteriomethyl 7-[(1R,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate
• SMILES: [2H]COC(=O)CCCC=CC[C@H]1C(=O)C(O)C[C@@H]1C=CC(O)CCc1sc2ccccc2c1Cl
• InChI: InChI=1S/C26H31ClO5S/c1-32-24(30)11-5-3-2-4-8-19-17(16-21(29)26(19)31)12-13-18(28)14-15-23-25(27)20-9-6-7-10-22(20)33-23/h2,4,6-7,9-10,12-13,17-19,21,28-29H,3,5,8,11,14-16H2,1H3/t17-,18?,19+,21?/m0/s1/i1D
• InChIKey: ALYOHLGFXAPIFR-KDPLYNONSA-N
• XLogP: 5.26
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.06
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of deuteriomethyl 7-[(1R,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate?

The IUPAC name of deuteriomethyl 7-[(1R,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate (CID 91514437) is deuteriomethyl 7-[(1R,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate.

What is the SMILES notation for deuteriomethyl 7-[(1R,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate?

The canonical SMILES for deuteriomethyl 7-[(1R,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate is [2H]COC(=O)CCCC=CC[C@H]1C(=O)C(O)C[C@@H]1C=CC(O)CCc1sc2ccccc2c1Cl.

What is the InChIKey of deuteriomethyl 7-[(1R,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate?

The InChIKey is ALYOHLGFXAPIFR-KDPLYNONSA-N. The full InChI is InChI=1S/C26H31ClO5S/c1-32-24(30)11-5-3-2-4-8-19-17(16-21(29)26(19)31)12-13-18(28)14-15-23-25(27)20-9-6-7-10-22(20)33-23/h2,4,6-7,9-10,12-13,17-19,21,28-29H,3,5,8,11,14-16H2,1H3/t17-,18?,19+,21?/m0/s1/i1D.

What are the key properties of deuteriomethyl 7-[(1R,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate?

deuteriomethyl 7-[(1R,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate has a molecular weight of 492.06 g/mol, XLogP of 5.26, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for deuteriomethyl 7-[(1R,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 91514437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).