[[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

C16H32O12P2 — CID 90664072

About [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

[[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (PubChem CID 90664072) has the molecular formula C16H32O12P2 and a molecular weight of 478.37 g/mol. Its IUPAC name is [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
• PubChem CID: 90664072
• Molecular Formula: C16H32O12P2
• Molecular Weight: 478.37 g/mol
• Exact Mass: 478.14
• IUPAC Name: [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
• SMILES: CC(C)=CCC[C@@H](C)CCOP(=O)(O)OP(=O)(O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C16H32O12P2/c1-10(2)5-4-6-11(3)7-8-25-29(21,22)28-30(23,24)27-16-15(20)14(19)13(18)12(9-17)26-16/h5,11-20H,4,6-9H2,1-3H3,(H,21,22)(H,23,24)/t11-,12+,13-,14+,15+,16-/m1/s1
• InChIKey: FOVRPIIDNFSPGB-YUDUXTHKSA-N
• XLogP: 0.81
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.37
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate (CID 90664072) is [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is CC(C)=CCC[C@@H](C)CCOP(=O)(O)OP(=O)(O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

The InChIKey is FOVRPIIDNFSPGB-YUDUXTHKSA-N. The full InChI is InChI=1S/C16H32O12P2/c1-10(2)5-4-6-11(3)7-8-25-29(21,22)28-30(23,24)27-16-15(20)14(19)13(18)12(9-17)26-16/h5,11-20H,4,6-9H2,1-3H3,(H,21,22)(H,23,24)/t11-,12+,13-,14+,15+,16-/m1/s1.

What are the key properties of [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate?

[[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate has a molecular weight of 478.37 g/mol, XLogP of 0.81, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 90664072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).