[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

C27H50O12P- — CID 86289644

About [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate (PubChem CID 86289644) has the molecular formula C27H50O12P- and a molecular weight of 597.66 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
• PubChem CID: 86289644
• Molecular Formula: C27H50O12P-
• Molecular Weight: 597.66 g/mol
• Exact Mass: 597.30
• IUPAC Name: [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h9-10,20,22-28,30-34H,2-8,11-19H2,1H3,(H,35,36)/p-1/b10-9-/t20-,22?,23-,24+,25-,26-,27?/m1/s1
• InChIKey: UGDOFRYHDCDVHD-GFMLYYSJSA-M
• XLogP: 1.62
• TPSA: 206.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.66
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate?

The IUPAC name of [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate (CID 86289644) is [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate?

The canonical SMILES for [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate?

The InChIKey is UGDOFRYHDCDVHD-GFMLYYSJSA-M. The full InChI is InChI=1S/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h9-10,20,22-28,30-34H,2-8,11-19H2,1H3,(H,35,36)/p-1/b10-9-/t20-,22?,23-,24+,25-,26-,27?/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate?

[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate has a molecular weight of 597.66 g/mol, XLogP of 1.62, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate is sourced from PubChem (CID 86289644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).