methyl (1S,4S)-3-diethoxyphosphoryloxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate

C16H27O6P — CID 15701441

IUPACmethyl (1S,4S)-3-diethoxyphosphoryloxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCCOP(=O)(OCC)OC1=C(C(=O)OC)[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C16H27O6P/c1-7-20-23(18,21-8-2)22-13-12(14(17)19-6)11-9-10-16(13,5)15(11,3)4/h11H,7-10H2,1-6H3/t11-,16-/m1/s1
InChIKeyKLRJIRHCALLJQF-BDJLRTHQSA-N
MW346.36 g/mol
LogP4.07
Rot. Bonds7

About methyl (1S,4S)-3-diethoxyphosphoryloxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate

methyl (1S,4S)-3-diethoxyphosphoryloxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 15701441) has the molecular formula C16H27O6P and a molecular weight of 346.36 g/mol. Its IUPAC name is methyl (1S,4S)-3-diethoxyphosphoryloxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S)-3-diethoxyphosphoryloxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID15701441
Molecular FormulaC16H27O6P
Molecular Weight346.36 g/mol
Exact Mass346.15
IUPAC Namemethyl (1S,4S)-3-diethoxyphosphoryloxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCCOP(=O)(OCC)OC1=C(C(=O)OC)[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C16H27O6P/c1-7-20-23(18,21-8-2)22-13-12(14(17)19-6)11-9-10-16(13,5)15(11,3)4/h11H,7-10H2,1-6H3/t11-,16-/m1/s1
InChIKeyKLRJIRHCALLJQF-BDJLRTHQSA-N
XLogP4.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,4S)-3-diethoxyphosphoryloxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

[(1R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl] diethyl phosphate
CID 10642709
methyl 2-diethoxyphosphoryloxy-4,4-dimethylcyclohexene-1-carboxylate
CID 11023638
dimethyl 4-(diethoxyphosphorylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 614300
methyl 5-diethoxyphosphoryloxyfuran-2-carboxylate
CID 134693338
methyl 6-(3,4-dichlorophenyl)-2-diethoxyphosphoryloxy-4,6-dimethylcyclohexene-1-carboxylate
CID 67158781
methyl 8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4-carboxylate
CID 59300643
ethyl 4-[(2Z)-2-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]benzoate
CID 23309396
1-[(1R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethanone
CID 23309151
diethyl (2,3,4,5,6-pentafluorophenyl) phosphate
CID 15396735
acetic acid;triethyl phosphate
CID 161446956
[3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate
CID 101168778
sulfur trioxide;triethyl phosphate
CID 86745268

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S)-3-diethoxyphosphoryloxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of methyl (1S,4S)-3-diethoxyphosphoryloxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 15701441) is methyl (1S,4S)-3-diethoxyphosphoryloxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,4S)-3-diethoxyphosphoryloxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for methyl (1S,4S)-3-diethoxyphosphoryloxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate is CCOP(=O)(OCC)OC1=C(C(=O)OC)[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of methyl (1S,4S)-3-diethoxyphosphoryloxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is KLRJIRHCALLJQF-BDJLRTHQSA-N. The full InChI is InChI=1S/C16H27O6P/c1-7-20-23(18,21-8-2)22-13-12(14(17)19-6)11-9-10-16(13,5)15(11,3)4/h11H,7-10H2,1-6H3/t11-,16-/m1/s1.
What are the key properties of methyl (1S,4S)-3-diethoxyphosphoryloxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate?
methyl (1S,4S)-3-diethoxyphosphoryloxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 346.36 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S)-3-diethoxyphosphoryloxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 15701441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).