(1S,3R,4R,5R)-4-[(E,3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(Z,7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol

C23H35BrO5S — CID 59959343

About (1S,3R,4R,5R)-4-[(E,3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(Z,7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol

(1S,3R,4R,5R)-4-[(E,3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(Z,7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol (PubChem CID 59959343) has the molecular formula C23H35BrO5S and a molecular weight of 503.50 g/mol. Its IUPAC name is (1S,3R,4R,5R)-4-[(E,3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(Z,7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol.

Molecular Properties

• Compound Name: (1S,3R,4R,5R)-4-[(E,3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(Z,7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol
• PubChem CID: 59959343
• Molecular Formula: C23H35BrO5S
• Molecular Weight: 503.50 g/mol
• Exact Mass: 502.14
• IUPAC Name: (1S,3R,4R,5R)-4-[(E,3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(Z,7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol
• SMILES: CO[C@H](/C=C/[C@@H]1[C@@H](C/C=C\CCC[C@@H](O)CO)[C@@H](O)C[C@H]1O)CCc1ccc(Br)s1
• InChI: InChI=1S/C23H35BrO5S/c1-29-17(8-10-18-11-13-23(24)30-18)9-12-20-19(21(27)14-22(20)28)7-5-3-2-4-6-16(26)15-25/h3,5,9,11-13,16-17,19-22,25-28H,2,4,6-8,10,14-15H2,1H3/b5-3-,12-9+/t16-,17+,19-,20-,21+,22-/m1/s1
• InChIKey: UFCANVXAFVXKNI-GIKKENGESA-N
• XLogP: 3.84
• TPSA: 90.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
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 (1S,3R,4R,5R)-4-[(E,3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(Z,7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol?

The IUPAC name of (1S,3R,4R,5R)-4-[(E,3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(Z,7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol (CID 59959343) is (1S,3R,4R,5R)-4-[(E,3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(Z,7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol.

What is the SMILES notation for (1S,3R,4R,5R)-4-[(E,3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(Z,7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol?

The canonical SMILES for (1S,3R,4R,5R)-4-[(E,3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(Z,7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol is CO[C@H](/C=C/[C@@H]1[C@@H](C/C=C\CCC[C@@H](O)CO)[C@@H](O)C[C@H]1O)CCc1ccc(Br)s1.

What is the InChIKey of (1S,3R,4R,5R)-4-[(E,3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(Z,7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol?

The InChIKey is UFCANVXAFVXKNI-GIKKENGESA-N. The full InChI is InChI=1S/C23H35BrO5S/c1-29-17(8-10-18-11-13-23(24)30-18)9-12-20-19(21(27)14-22(20)28)7-5-3-2-4-6-16(26)15-25/h3,5,9,11-13,16-17,19-22,25-28H,2,4,6-8,10,14-15H2,1H3/b5-3-,12-9+/t16-,17+,19-,20-,21+,22-/m1/s1.

What are the key properties of (1S,3R,4R,5R)-4-[(E,3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(Z,7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol?

(1S,3R,4R,5R)-4-[(E,3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(Z,7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol has a molecular weight of 503.50 g/mol, XLogP of 3.84, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4R,5R)-4-[(E,3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(Z,7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol is sourced from PubChem (CID 59959343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).