7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate

C30H54O5 — CID 57252123

About 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate (PubChem CID 57252123) has the molecular formula C30H54O5 and a molecular weight of 494.76 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate.

Molecular Properties

• Compound Name: 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate
• PubChem CID: 57252123
• Molecular Formula: C30H54O5
• Molecular Weight: 494.76 g/mol
• Exact Mass: 494.40
• IUPAC Name: 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate
• SMILES: CCCCCCCCCC(=O)OCCCCC=CC[C@@H]1[C@@H](C=C[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C30H54O5/c1-3-5-7-8-9-12-16-20-30(34)35-23-17-13-10-11-15-19-26-27(29(33)24-28(26)32)22-21-25(31)18-14-6-4-2/h11,15,21-22,25-29,31-33H,3-10,12-14,16-20,23-24H2,1-2H3/t25-,26+,27+,28-,29+/m0/s1
• InChIKey: GRDXDAKBYOSFEF-MLZSXWJDSA-N
• XLogP: 6.64
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.76
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
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,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate?

The IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate (CID 57252123) is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate.

What is the SMILES notation for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate?

The canonical SMILES for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate is CCCCCCCCCC(=O)OCCCCC=CC[C@@H]1[C@@H](C=C[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O.

What is the InChIKey of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate?

The InChIKey is GRDXDAKBYOSFEF-MLZSXWJDSA-N. The full InChI is InChI=1S/C30H54O5/c1-3-5-7-8-9-12-16-20-30(34)35-23-17-13-10-11-15-19-26-27(29(33)24-28(26)32)22-21-25(31)18-14-6-4-2/h11,15,21-22,25-29,31-33H,3-10,12-14,16-20,23-24H2,1-2H3/t25-,26+,27+,28-,29+/m0/s1.

What are the key properties of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate?

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate has a molecular weight of 494.76 g/mol, XLogP of 6.64, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enyl decanoate is sourced from PubChem (CID 57252123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).