[(1R,3S)-3-methyl-4-oxocyclohexyl] dihydrogen phosphate

C7H13O5P — CID 102516435

IUPAC[(1R,3S)-3-methyl-4-oxocyclohexyl] dihydrogen phosphate
SMILESC[C@H]1C[C@H](OP(=O)(O)O)CCC1=O
InChIInChI=1S/C7H13O5P/c1-5-4-6(2-3-7(5)8)12-13(9,10)11/h5-6H,2-4H2,1H3,(H2,9,10,11)/t5-,6+/m0/s1
InChIKeyKXQATIOHGCLICC-NTSWFWBYSA-N
MW208.15 g/mol
LogP0.85
Rot. Bonds2

About [(1R,3S)-3-methyl-4-oxocyclohexyl] dihydrogen phosphate

[(1R,3S)-3-methyl-4-oxocyclohexyl] dihydrogen phosphate (PubChem CID 102516435) has the molecular formula C7H13O5P and a molecular weight of 208.15 g/mol. Its IUPAC name is [(1R,3S)-3-methyl-4-oxocyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S)-3-methyl-4-oxocyclohexyl] dihydrogen phosphate
PubChem CID102516435
Molecular FormulaC7H13O5P
Molecular Weight208.15 g/mol
Exact Mass208.05
IUPAC Name[(1R,3S)-3-methyl-4-oxocyclohexyl] dihydrogen phosphate
SMILESC[C@H]1C[C@H](OP(=O)(O)O)CCC1=O
InChIInChI=1S/C7H13O5P/c1-5-4-6(2-3-7(5)8)12-13(9,10)11/h5-6H,2-4H2,1H3,(H2,9,10,11)/t5-,6+/m0/s1
InChIKeyKXQATIOHGCLICC-NTSWFWBYSA-N
XLogP0.85
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.15
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-methyl-4-oxocyclohexyl] dihydrogen phosphate?
The IUPAC name of [(1R,3S)-3-methyl-4-oxocyclohexyl] dihydrogen phosphate (CID 102516435) is [(1R,3S)-3-methyl-4-oxocyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [(1R,3S)-3-methyl-4-oxocyclohexyl] dihydrogen phosphate?
The canonical SMILES for [(1R,3S)-3-methyl-4-oxocyclohexyl] dihydrogen phosphate is C[C@H]1C[C@H](OP(=O)(O)O)CCC1=O.
What is the InChIKey of [(1R,3S)-3-methyl-4-oxocyclohexyl] dihydrogen phosphate?
The InChIKey is KXQATIOHGCLICC-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H13O5P/c1-5-4-6(2-3-7(5)8)12-13(9,10)11/h5-6H,2-4H2,1H3,(H2,9,10,11)/t5-,6+/m0/s1.
What are the key properties of [(1R,3S)-3-methyl-4-oxocyclohexyl] dihydrogen phosphate?
[(1R,3S)-3-methyl-4-oxocyclohexyl] dihydrogen phosphate has a molecular weight of 208.15 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-methyl-4-oxocyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 102516435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).