[(1S,2R)-2-tert-butylcyclohexyl] 2-dimethoxyphosphorylacetate

C14H27O5P — CID 139249507

IUPAC[(1S,2R)-2-tert-butylcyclohexyl] 2-dimethoxyphosphorylacetate
SMILESCOP(=O)(CC(=O)O[C@H]1CCCC[C@@H]1C(C)(C)C)OC
InChIInChI=1S/C14H27O5P/c1-14(2,3)11-8-6-7-9-12(11)19-13(15)10-20(16,17-4)18-5/h11-12H,6-10H2,1-5H3/t11-,12-/m0/s1
InChIKeyCQUYBJQMKWEUJY-RYUDHWBXSA-N
MW306.34 g/mol
LogP3.62
Rot. Bonds5

About [(1S,2R)-2-tert-butylcyclohexyl] 2-dimethoxyphosphorylacetate

[(1S,2R)-2-tert-butylcyclohexyl] 2-dimethoxyphosphorylacetate (PubChem CID 139249507) has the molecular formula C14H27O5P and a molecular weight of 306.34 g/mol. Its IUPAC name is [(1S,2R)-2-tert-butylcyclohexyl] 2-dimethoxyphosphorylacetate.

Molecular Properties

Compound Name[(1S,2R)-2-tert-butylcyclohexyl] 2-dimethoxyphosphorylacetate
PubChem CID139249507
Molecular FormulaC14H27O5P
Molecular Weight306.34 g/mol
Exact Mass306.16
IUPAC Name[(1S,2R)-2-tert-butylcyclohexyl] 2-dimethoxyphosphorylacetate
SMILESCOP(=O)(CC(=O)O[C@H]1CCCC[C@@H]1C(C)(C)C)OC
InChIInChI=1S/C14H27O5P/c1-14(2,3)11-8-6-7-9-12(11)19-13(15)10-20(16,17-4)18-5/h11-12H,6-10H2,1-5H3/t11-,12-/m0/s1
InChIKeyCQUYBJQMKWEUJY-RYUDHWBXSA-N
XLogP3.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-dimethoxyphosphorylacetate
CID 135049705
1-cyclohexyl-2-dimethoxyphosphorylethanone
CID 13187487
1-(4-tert-butylcyclohexyl)-2-dimethoxyphosphorylethanone
CID 57045345
(2-tert-butylcyclohexyl) acetate;1,2-dimethoxy-4-prop-1-enylbenzene
CID 70183946
(2R)-1-[(1S,2S)-2-tert-butylcyclohexyl]oxybutan-2-ol
CID 76965476
(2-tert-butylcyclohexyl)oxyphosphinite
CID 102484374
[ethyl(methoxy)phosphoryl]oxycyclopentane
CID 87128122
ethyl 2-tert-butylcyclohexane-1-carboxylate
CID 67415687
[(1R,2S,5R)-2-tert-butyl-5-methylcyclohexyl] acetate
CID 58788414
[2-(1-methoxy-2-methylpropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 159843651
[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-iodo-2-methylpentanoate
CID 162555485
(2-methylcyclohexyl) propanoate
CID 546179

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-tert-butylcyclohexyl] 2-dimethoxyphosphorylacetate?
The IUPAC name of [(1S,2R)-2-tert-butylcyclohexyl] 2-dimethoxyphosphorylacetate (CID 139249507) is [(1S,2R)-2-tert-butylcyclohexyl] 2-dimethoxyphosphorylacetate.
What is the SMILES notation for [(1S,2R)-2-tert-butylcyclohexyl] 2-dimethoxyphosphorylacetate?
The canonical SMILES for [(1S,2R)-2-tert-butylcyclohexyl] 2-dimethoxyphosphorylacetate is COP(=O)(CC(=O)O[C@H]1CCCC[C@@H]1C(C)(C)C)OC.
What is the InChIKey of [(1S,2R)-2-tert-butylcyclohexyl] 2-dimethoxyphosphorylacetate?
The InChIKey is CQUYBJQMKWEUJY-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H27O5P/c1-14(2,3)11-8-6-7-9-12(11)19-13(15)10-20(16,17-4)18-5/h11-12H,6-10H2,1-5H3/t11-,12-/m0/s1.
What are the key properties of [(1S,2R)-2-tert-butylcyclohexyl] 2-dimethoxyphosphorylacetate?
[(1S,2R)-2-tert-butylcyclohexyl] 2-dimethoxyphosphorylacetate has a molecular weight of 306.34 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-tert-butylcyclohexyl] 2-dimethoxyphosphorylacetate is sourced from PubChem (CID 139249507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).