[(1R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl] diethyl phosphate

C14H24BrO4P — CID 10642709

IUPAC[(1R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC1=C(Br)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C14H24BrO4P/c1-6-17-20(16,18-7-2)19-12-11(15)10-8-9-14(12,5)13(10,3)4/h10H,6-9H2,1-5H3/t10-,14+/m1/s1
InChIKeyNERPGPQPXADXQX-YGRLFVJLSA-N
MW367.22 g/mol
LogP5.25
Rot. Bonds6

About [(1R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl] diethyl phosphate

[(1R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl] diethyl phosphate (PubChem CID 10642709) has the molecular formula C14H24BrO4P and a molecular weight of 367.22 g/mol. Its IUPAC name is [(1R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl] diethyl phosphate.

Molecular Properties

Compound Name[(1R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl] diethyl phosphate
PubChem CID10642709
Molecular FormulaC14H24BrO4P
Molecular Weight367.22 g/mol
Exact Mass366.06
IUPAC Name[(1R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC1=C(Br)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C14H24BrO4P/c1-6-17-20(16,18-7-2)19-12-11(15)10-8-9-14(12,5)13(10,3)4/h10H,6-9H2,1-5H3/t10-,14+/m1/s1
InChIKeyNERPGPQPXADXQX-YGRLFVJLSA-N
XLogP5.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.22
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl] diethyl phosphate with MolForge

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Related Compounds

methyl (1S,4S)-3-diethoxyphosphoryloxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 15701441
(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) trifluoromethanesulfonate
CID 59390119
diethyl (2,3,4,5,6-pentafluorophenyl) phosphate
CID 15396735
[3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate
CID 101168778
sulfur trioxide;triethyl phosphate
CID 86745268
methyl 2-diethoxyphosphoryloxy-4,4-dimethylcyclohexene-1-carboxylate
CID 11023638
[(8aS)-8a-methyl-6-oxo-3,4,7,8-tetrahydronaphthalen-1-yl] diethyl phosphate
CID 102574215
3-(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl)-2,5-dimethylthiophene
CID 143132234
3-bromo-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 2750842
trimethyl-[[(1R,4S)-1,7,7-trimethyl-3-trimethylsilyloxy-2-bicyclo[2.2.1]hept-2-enyl]oxy]silane
CID 11347501
(1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one
CID 7159050
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] diethyl phosphate
CID 11069835

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl] diethyl phosphate?
The IUPAC name of [(1R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl] diethyl phosphate (CID 10642709) is [(1R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl] diethyl phosphate.
What is the SMILES notation for [(1R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl] diethyl phosphate?
The canonical SMILES for [(1R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl] diethyl phosphate is CCOP(=O)(OCC)OC1=C(Br)[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of [(1R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl] diethyl phosphate?
The InChIKey is NERPGPQPXADXQX-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H24BrO4P/c1-6-17-20(16,18-7-2)19-12-11(15)10-8-9-14(12,5)13(10,3)4/h10H,6-9H2,1-5H3/t10-,14+/m1/s1.
What are the key properties of [(1R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl] diethyl phosphate?
[(1R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl] diethyl phosphate has a molecular weight of 367.22 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl] diethyl phosphate is sourced from PubChem (CID 10642709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).