[(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate

C23H40O8 — CID 156963842

About [(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate

[(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate (PubChem CID 156963842) has the molecular formula C23H40O8 and a molecular weight of 444.57 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate.

Molecular Properties

• Compound Name: [(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate
• PubChem CID: 156963842
• Molecular Formula: C23H40O8
• Molecular Weight: 444.57 g/mol
• Exact Mass: 444.27
• IUPAC Name: [(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)OC[C@@H](O)CO)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C23H40O8/c1-2-3-4-7-16(25)10-11-19-20(22(29)13-21(19)28)12-17(26)8-5-6-9-23(30)31-15-18(27)14-24/h10-11,16,18-22,24-25,27-29H,2-9,12-15H2,1H3/b11-10+/t16-,18-,19+,20+,21+,22-/m0/s1
• InChIKey: MPSATYYKSWVJNQ-DCBGHZSBSA-N
• XLogP: 1.26
• TPSA: 144.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.57
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 [(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate?

The IUPAC name of [(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate (CID 156963842) is [(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate.

What is the SMILES notation for [(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate?

The canonical SMILES for [(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)OC[C@@H](O)CO)[C@@H](O)C[C@H]1O.

What is the InChIKey of [(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate?

The InChIKey is MPSATYYKSWVJNQ-DCBGHZSBSA-N. The full InChI is InChI=1S/C23H40O8/c1-2-3-4-7-16(25)10-11-19-20(22(29)13-21(19)28)12-17(26)8-5-6-9-23(30)31-15-18(27)14-24/h10-11,16,18-22,24-25,27-29H,2-9,12-15H2,1H3/b11-10+/t16-,18-,19+,20+,21+,22-/m0/s1.

What are the key properties of [(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate?

[(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate has a molecular weight of 444.57 g/mol, XLogP of 1.26, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate is sourced from PubChem (CID 156963842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).