[(1R,4S)-4-diethoxyphosphoryloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate

C15H27O6P — CID 101208963

IUPAC[(1R,4S)-4-diethoxyphosphoryloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate
SMILESCCOP(=O)(OCC)O[C@@H]1C=C[C@H](OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C15H27O6P/c1-6-18-22(17,19-7-2)21-13-10-8-12(9-11-13)20-14(16)15(3,4)5/h8,10,12-13H,6-7,9,11H2,1-5H3/t12-,13+/m0/s1
InChIKeyZVQXERFOLVHBFT-QWHCGFSZSA-N
MW334.35 g/mol
LogP3.86
Rot. Bonds7

About [(1R,4S)-4-diethoxyphosphoryloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate

[(1R,4S)-4-diethoxyphosphoryloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate (PubChem CID 101208963) has the molecular formula C15H27O6P and a molecular weight of 334.35 g/mol. Its IUPAC name is [(1R,4S)-4-diethoxyphosphoryloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,4S)-4-diethoxyphosphoryloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate
PubChem CID101208963
Molecular FormulaC15H27O6P
Molecular Weight334.35 g/mol
Exact Mass334.15
IUPAC Name[(1R,4S)-4-diethoxyphosphoryloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate
SMILESCCOP(=O)(OCC)O[C@@H]1C=C[C@H](OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C15H27O6P/c1-6-18-22(17,19-7-2)21-13-10-8-12(9-11-13)20-14(16)15(3,4)5/h8,10,12-13H,6-7,9,11H2,1-5H3/t12-,13+/m0/s1
InChIKeyZVQXERFOLVHBFT-QWHCGFSZSA-N
XLogP3.86
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(1R,4S)-4-diethoxyphosphoryloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,4S)-4-diethoxyphosphoryloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate (CID 101208963) is [(1R,4S)-4-diethoxyphosphoryloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,4S)-4-diethoxyphosphoryloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,4S)-4-diethoxyphosphoryloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate is CCOP(=O)(OCC)O[C@@H]1C=C[C@H](OC(=O)C(C)(C)C)CC1.
What is the InChIKey of [(1R,4S)-4-diethoxyphosphoryloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate?
The InChIKey is ZVQXERFOLVHBFT-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H27O6P/c1-6-18-22(17,19-7-2)21-13-10-8-12(9-11-13)20-14(16)15(3,4)5/h8,10,12-13H,6-7,9,11H2,1-5H3/t12-,13+/m0/s1.
What are the key properties of [(1R,4S)-4-diethoxyphosphoryloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate?
[(1R,4S)-4-diethoxyphosphoryloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate has a molecular weight of 334.35 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-diethoxyphosphoryloxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 101208963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).