(Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid

C32H46O8 — CID 67859580

About (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid (PubChem CID 67859580) has the molecular formula C32H46O8 and a molecular weight of 558.71 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid
• PubChem CID: 67859580
• Molecular Formula: C32H46O8
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.32
• IUPAC Name: (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid
• SMILES: O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](COc2ccccc2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@H]1O
• InChI: InChI=1S/C32H46O8/c33-28-22-29(40-32-17-9-11-21-37-32)27(26(28)14-6-1-2-7-15-30(34)35)19-18-25(39-31-16-8-10-20-36-31)23-38-24-12-4-3-5-13-24/h1,3-6,12-13,18-19,25-29,31-33H,2,7-11,14-17,20-23H2,(H,34,35)/b6-1-,19-18+/t25-,26-,27-,28-,29-,31?,32?/m1/s1
• InChIKey: MABUXZGTMGHADT-KDYVFCASSA-N
• XLogP: 5.64
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid (CID 67859580) is (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](COc2ccccc2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@H]1O.

What is the InChIKey of (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid?

The InChIKey is MABUXZGTMGHADT-KDYVFCASSA-N. The full InChI is InChI=1S/C32H46O8/c33-28-22-29(40-32-17-9-11-21-37-32)27(26(28)14-6-1-2-7-15-30(34)35)19-18-25(39-31-16-8-10-20-36-31)23-38-24-12-4-3-5-13-24/h1,3-6,12-13,18-19,25-29,31-33H,2,7-11,14-17,20-23H2,(H,34,35)/b6-1-,19-18+/t25-,26-,27-,28-,29-,31?,32?/m1/s1.

What are the key properties of (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid?

(Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 558.71 g/mol, XLogP of 5.64, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 67859580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).