(3R)-5-hydroxy-3-methyl-3-phosphonatooxypentanoate

C6H10O7P-3 — CID 86289950

IUPAC(3R)-5-hydroxy-3-methyl-3-phosphonatooxypentanoate
SMILESC[C@@](CCO)(CC(=O)[O-])OP(=O)([O-])[O-]
InChIInChI=1S/C6H13O7P/c1-6(2-3-7,4-5(8)9)13-14(10,11)12/h7H,2-4H2,1H3,(H,8,9)(H2,10,11,12)/p-3/t6-/m1/s1
InChIKeyVWCNCYQNEAUWMQ-ZCFIWIBFSA-K
MW225.11 g/mol
LogP-2.89
Rot. Bonds6

About (3R)-5-hydroxy-3-methyl-3-phosphonatooxypentanoate

(3R)-5-hydroxy-3-methyl-3-phosphonatooxypentanoate (PubChem CID 86289950) has the molecular formula C6H10O7P-3 and a molecular weight of 225.11 g/mol. Its IUPAC name is (3R)-5-hydroxy-3-methyl-3-phosphonatooxypentanoate.

Molecular Properties

Compound Name(3R)-5-hydroxy-3-methyl-3-phosphonatooxypentanoate
PubChem CID86289950
Molecular FormulaC6H10O7P-3
Molecular Weight225.11 g/mol
Exact Mass225.02
IUPAC Name(3R)-5-hydroxy-3-methyl-3-phosphonatooxypentanoate
SMILESC[C@@](CCO)(CC(=O)[O-])OP(=O)([O-])[O-]
InChIInChI=1S/C6H13O7P/c1-6(2-3-7,4-5(8)9)13-14(10,11)12/h7H,2-4H2,1H3,(H,8,9)(H2,10,11,12)/p-3/t6-/m1/s1
InChIKeyVWCNCYQNEAUWMQ-ZCFIWIBFSA-K
XLogP-2.89
TPSA132.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.11
LogP ≤ 5-2.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-hydroxy-3-methyl-3-phosphonatooxypentanoate?
The IUPAC name of (3R)-5-hydroxy-3-methyl-3-phosphonatooxypentanoate (CID 86289950) is (3R)-5-hydroxy-3-methyl-3-phosphonatooxypentanoate.
What is the SMILES notation for (3R)-5-hydroxy-3-methyl-3-phosphonatooxypentanoate?
The canonical SMILES for (3R)-5-hydroxy-3-methyl-3-phosphonatooxypentanoate is C[C@@](CCO)(CC(=O)[O-])OP(=O)([O-])[O-].
What is the InChIKey of (3R)-5-hydroxy-3-methyl-3-phosphonatooxypentanoate?
The InChIKey is VWCNCYQNEAUWMQ-ZCFIWIBFSA-K. The full InChI is InChI=1S/C6H13O7P/c1-6(2-3-7,4-5(8)9)13-14(10,11)12/h7H,2-4H2,1H3,(H,8,9)(H2,10,11,12)/p-3/t6-/m1/s1.
What are the key properties of (3R)-5-hydroxy-3-methyl-3-phosphonatooxypentanoate?
(3R)-5-hydroxy-3-methyl-3-phosphonatooxypentanoate has a molecular weight of 225.11 g/mol, XLogP of -2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-hydroxy-3-methyl-3-phosphonatooxypentanoate is sourced from PubChem (CID 86289950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).