[(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3-trihydroxy-4-phosphonooxybutyl]heptyl] dihydrogen phosphate

C11H26O12P2 — CID 70691741

IUPAC[(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3-trihydroxy-4-phosphonooxybutyl]heptyl] dihydrogen phosphate
SMILESCCCCC[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C11H26O12P2/c1-2-3-4-5-11(15,7-23-25(19,20)21)10(14)9(13)8(12)6-22-24(16,17)18/h8-10,12-15H,2-7H2,1H3,(H2,16,17,18)(H2,19,20,21)/t8-,9-,10+,11-/m1/s1
InChIKeyGACFGVWHDZXULL-CHWFTXMASA-N
MW412.27 g/mol
LogP-1.40
Rot. Bonds13

About [(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3-trihydroxy-4-phosphonooxybutyl]heptyl] dihydrogen phosphate

[(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3-trihydroxy-4-phosphonooxybutyl]heptyl] dihydrogen phosphate (PubChem CID 70691741) has the molecular formula C11H26O12P2 and a molecular weight of 412.27 g/mol. Its IUPAC name is [(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3-trihydroxy-4-phosphonooxybutyl]heptyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3-trihydroxy-4-phosphonooxybutyl]heptyl] dihydrogen phosphate
PubChem CID70691741
Molecular FormulaC11H26O12P2
Molecular Weight412.27 g/mol
Exact Mass412.09
IUPAC Name[(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3-trihydroxy-4-phosphonooxybutyl]heptyl] dihydrogen phosphate
SMILESCCCCC[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C11H26O12P2/c1-2-3-4-5-11(15,7-23-25(19,20)21)10(14)9(13)8(12)6-22-24(16,17)18/h8-10,12-15H,2-7H2,1H3,(H2,16,17,18)(H2,19,20,21)/t8-,9-,10+,11-/m1/s1
InChIKeyGACFGVWHDZXULL-CHWFTXMASA-N
XLogP-1.40
TPSA214.44 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.27
LogP ≤ 5-1.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3-trihydroxy-4-phosphonooxybutyl]heptyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3-trihydroxy-4-phosphonooxybutyl]heptyl] dihydrogen phosphate (CID 70691741) is [(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3-trihydroxy-4-phosphonooxybutyl]heptyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3-trihydroxy-4-phosphonooxybutyl]heptyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3-trihydroxy-4-phosphonooxybutyl]heptyl] dihydrogen phosphate is CCCCC[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3-trihydroxy-4-phosphonooxybutyl]heptyl] dihydrogen phosphate?
The InChIKey is GACFGVWHDZXULL-CHWFTXMASA-N. The full InChI is InChI=1S/C11H26O12P2/c1-2-3-4-5-11(15,7-23-25(19,20)21)10(14)9(13)8(12)6-22-24(16,17)18/h8-10,12-15H,2-7H2,1H3,(H2,16,17,18)(H2,19,20,21)/t8-,9-,10+,11-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3-trihydroxy-4-phosphonooxybutyl]heptyl] dihydrogen phosphate?
[(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3-trihydroxy-4-phosphonooxybutyl]heptyl] dihydrogen phosphate has a molecular weight of 412.27 g/mol, XLogP of -1.40, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3-trihydroxy-4-phosphonooxybutyl]heptyl] dihydrogen phosphate is sourced from PubChem (CID 70691741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).