propan-2-yl (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-6,7-dihydro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate

C30H41ClO5S — CID 155063022

About propan-2-yl (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-6,7-dihydro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-6,7-dihydro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate (PubChem CID 155063022) has the molecular formula C30H41ClO5S and a molecular weight of 549.17 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-6,7-dihydro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: propan-2-yl (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-6,7-dihydro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
• PubChem CID: 155063022
• Molecular Formula: C30H41ClO5S
• Molecular Weight: 549.17 g/mol
• Exact Mass: 548.24
• IUPAC Name: propan-2-yl (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-6,7-dihydro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
• SMILES: CC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/[C@H](O)CCc1sc2c(c1Cl)C=CCC2
• InChI: InChI=1S/C30H41ClO5S/c1-19(2)36-26(33)14-8-6-5-7-11-21-22(29(35)30(3,4)28(21)34)17-15-20(32)16-18-25-27(31)23-12-9-10-13-24(23)37-25/h5,7,9,12,15,17,19-22,29,32,35H,6,8,10-11,13-14,16,18H2,1-4H3/b7-5-,17-15+/t20-,21+,22+,29-/m0/s1
• InChIKey: VESFFPHISOZRIL-CKPLMTIHSA-N
• XLogP: 6.48
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.17
LogP ≤ 5	6.48
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 propan-2-yl (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-6,7-dihydro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?

The IUPAC name of propan-2-yl (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-6,7-dihydro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate (CID 155063022) is propan-2-yl (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-6,7-dihydro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate.

What is the SMILES notation for propan-2-yl (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-6,7-dihydro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?

The canonical SMILES for propan-2-yl (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-6,7-dihydro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/[C@H](O)CCc1sc2c(c1Cl)C=CCC2.

What is the InChIKey of propan-2-yl (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-6,7-dihydro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?

The InChIKey is VESFFPHISOZRIL-CKPLMTIHSA-N. The full InChI is InChI=1S/C30H41ClO5S/c1-19(2)36-26(33)14-8-6-5-7-11-21-22(29(35)30(3,4)28(21)34)17-15-20(32)16-18-25-27(31)23-12-9-10-13-24(23)37-25/h5,7,9,12,15,17,19-22,29,32,35H,6,8,10-11,13-14,16,18H2,1-4H3/b7-5-,17-15+/t20-,21+,22+,29-/m0/s1.

What are the key properties of propan-2-yl (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-6,7-dihydro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?

propan-2-yl (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-6,7-dihydro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate has a molecular weight of 549.17 g/mol, XLogP of 6.48, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-6,7-dihydro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 155063022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).