[(2R,3R,4S,5S)-7-cyclohexyl-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] dihydrogen phosphate

C15H27O9P — CID 70249268

IUPAC[(2R,3R,4S,5S)-7-cyclohexyl-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] dihydrogen phosphate
SMILESC=CC(C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)C1CCCCC1
InChIInChI=1S/C15H27O9P/c1-2-10(9-6-4-3-5-7-9)12(17)14(19)15(20)13(18)11(16)8-24-25(21,22)23/h2,9-11,13-16,18-20H,1,3-8H2,(H2,21,22,23)/t10?,11-,13-,14-,15+/m1/s1
InChIKeyPGKMJFFVEIUCHI-TYVYPOSISA-N
MW382.35 g/mol
LogP-0.51
Rot. Bonds10

About [(2R,3R,4S,5S)-7-cyclohexyl-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] dihydrogen phosphate

[(2R,3R,4S,5S)-7-cyclohexyl-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] dihydrogen phosphate (PubChem CID 70249268) has the molecular formula C15H27O9P and a molecular weight of 382.35 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-7-cyclohexyl-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-7-cyclohexyl-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] dihydrogen phosphate
PubChem CID70249268
Molecular FormulaC15H27O9P
Molecular Weight382.35 g/mol
Exact Mass382.14
IUPAC Name[(2R,3R,4S,5S)-7-cyclohexyl-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] dihydrogen phosphate
SMILESC=CC(C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)C1CCCCC1
InChIInChI=1S/C15H27O9P/c1-2-10(9-6-4-3-5-7-9)12(17)14(19)15(20)13(18)11(16)8-24-25(21,22)23/h2,9-11,13-16,18-20H,1,3-8H2,(H2,21,22,23)/t10?,11-,13-,14-,15+/m1/s1
InChIKeyPGKMJFFVEIUCHI-TYVYPOSISA-N
XLogP-0.51
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.35
LogP ≤ 5-0.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-7-cyclohexyl-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4S,5S)-7-cyclohexyl-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] dihydrogen phosphate (CID 70249268) is [(2R,3R,4S,5S)-7-cyclohexyl-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S,5S)-7-cyclohexyl-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4S,5S)-7-cyclohexyl-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] dihydrogen phosphate is C=CC(C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)C1CCCCC1.
What is the InChIKey of [(2R,3R,4S,5S)-7-cyclohexyl-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] dihydrogen phosphate?
The InChIKey is PGKMJFFVEIUCHI-TYVYPOSISA-N. The full InChI is InChI=1S/C15H27O9P/c1-2-10(9-6-4-3-5-7-9)12(17)14(19)15(20)13(18)11(16)8-24-25(21,22)23/h2,9-11,13-16,18-20H,1,3-8H2,(H2,21,22,23)/t10?,11-,13-,14-,15+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-7-cyclohexyl-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] dihydrogen phosphate?
[(2R,3R,4S,5S)-7-cyclohexyl-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] dihydrogen phosphate has a molecular weight of 382.35 g/mol, XLogP of -0.51, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-7-cyclohexyl-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] dihydrogen phosphate is sourced from PubChem (CID 70249268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).