7-[(1R,2R,3R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

C29H36O5S — CID 67000481

About 7-[(1R,2R,3R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (PubChem CID 67000481) has the molecular formula C29H36O5S and a molecular weight of 496.67 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R,3R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
• PubChem CID: 67000481
• Molecular Formula: C29H36O5S
• Molecular Weight: 496.67 g/mol
• Exact Mass: 496.23
• IUPAC Name: 7-[(1R,2R,3R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
• SMILES: C=C1C[C@@H](OC2CCCCO2)[C@H](C=C[C@@H](O)c2cc3ccccc3s2)[C@H]1CC=CCCCC(=O)O
• InChI: InChI=1S/C29H36O5S/c1-20-18-25(34-29-14-8-9-17-33-29)23(22(20)11-4-2-3-5-13-28(31)32)15-16-24(30)27-19-21-10-6-7-12-26(21)35-27/h2,4,6-7,10,12,15-16,19,22-25,29-30H,1,3,5,8-9,11,13-14,17-18H2,(H,31,32)/t22-,23+,24+,25+,29?/m0/s1
• InChIKey: LDKGRXSHVHDIIN-SSNHQAKWSA-N
• XLogP: 6.80
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.67
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 7-[(1R,2R,3R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

The IUPAC name of 7-[(1R,2R,3R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (CID 67000481) is 7-[(1R,2R,3R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

What is the SMILES notation for 7-[(1R,2R,3R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

The canonical SMILES for 7-[(1R,2R,3R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is C=C1C[C@@H](OC2CCCCO2)[C@H](C=C[C@@H](O)c2cc3ccccc3s2)[C@H]1CC=CCCCC(=O)O.

What is the InChIKey of 7-[(1R,2R,3R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

The InChIKey is LDKGRXSHVHDIIN-SSNHQAKWSA-N. The full InChI is InChI=1S/C29H36O5S/c1-20-18-25(34-29-14-8-9-17-33-29)23(22(20)11-4-2-3-5-13-28(31)32)15-16-24(30)27-19-21-10-6-7-12-26(21)35-27/h2,4,6-7,10,12,15-16,19,22-25,29-30H,1,3,5,8-9,11,13-14,17-18H2,(H,31,32)/t22-,23+,24+,25+,29?/m0/s1.

What are the key properties of 7-[(1R,2R,3R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

7-[(1R,2R,3R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid has a molecular weight of 496.67 g/mol, XLogP of 6.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,3R)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 67000481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).