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

C28H33ClO5S — CID 66601968

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

prop-2-enyl 7-[(1R,2R,3R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate (PubChem CID 66601968) has the molecular formula C28H33ClO5S and a molecular weight of 517.09 g/mol. Its IUPAC name is prop-2-enyl 7-[(1R,2R,3R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: prop-2-enyl 7-[(1R,2R,3R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
• PubChem CID: 66601968
• Molecular Formula: C28H33ClO5S
• Molecular Weight: 517.09 g/mol
• Exact Mass: 516.17
• IUPAC Name: prop-2-enyl 7-[(1R,2R,3R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
• SMILES: C=CCOC(=O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=CC(O)CCc1sc2ccccc2c1Cl
• InChI: InChI=1S/C28H33ClO5S/c1-2-17-34-27(33)12-6-4-3-5-9-20-21(24(32)18-23(20)31)15-13-19(30)14-16-26-28(29)22-10-7-8-11-25(22)35-26/h2-3,5,7-8,10-11,13,15,19-21,24,30,32H,1,4,6,9,12,14,16-18H2/t19?,20-,21-,24-/m1/s1
• InChIKey: NEORWJSQVLICEI-VIMIFYJLSA-N
• XLogP: 5.82
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.09
LogP ≤ 5	5.82
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 prop-2-enyl 7-[(1R,2R,3R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?

The IUPAC name of prop-2-enyl 7-[(1R,2R,3R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate (CID 66601968) is prop-2-enyl 7-[(1R,2R,3R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate.

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

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

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

The InChIKey is NEORWJSQVLICEI-VIMIFYJLSA-N. The full InChI is InChI=1S/C28H33ClO5S/c1-2-17-34-27(33)12-6-4-3-5-9-20-21(24(32)18-23(20)31)15-13-19(30)14-16-26-28(29)22-10-7-8-11-25(22)35-26/h2-3,5,7-8,10-11,13,15,19-21,24,30,32H,1,4,6,9,12,14,16-18H2/t19?,20-,21-,24-/m1/s1.

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

prop-2-enyl 7-[(1R,2R,3R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 517.09 g/mol, XLogP of 5.82, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 7-[(1R,2R,3R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 66601968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).