(1S,4S,5S)-5-dimethoxyphosphorylbicyclo[2.2.1]hept-2-ene

C9H15O3P — CID 23418938

IUPAC(1S,4S,5S)-5-dimethoxyphosphorylbicyclo[2.2.1]hept-2-ene
SMILESCOP(=O)(OC)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H15O3P/c1-11-13(10,12-2)9-6-7-3-4-8(9)5-7/h3-4,7-9H,5-6H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyXRASOJGHWOHRFA-YIZRAAEISA-N
MW202.19 g/mol
LogP2.44
Rot. Bonds3

About (1S,4S,5S)-5-dimethoxyphosphorylbicyclo[2.2.1]hept-2-ene

(1S,4S,5S)-5-dimethoxyphosphorylbicyclo[2.2.1]hept-2-ene (PubChem CID 23418938) has the molecular formula C9H15O3P and a molecular weight of 202.19 g/mol. Its IUPAC name is (1S,4S,5S)-5-dimethoxyphosphorylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4S,5S)-5-dimethoxyphosphorylbicyclo[2.2.1]hept-2-ene
PubChem CID23418938
Molecular FormulaC9H15O3P
Molecular Weight202.19 g/mol
Exact Mass202.08
IUPAC Name(1S,4S,5S)-5-dimethoxyphosphorylbicyclo[2.2.1]hept-2-ene
SMILESCOP(=O)(OC)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H15O3P/c1-11-13(10,12-2)9-6-7-3-4-8(9)5-7/h3-4,7-9H,5-6H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyXRASOJGHWOHRFA-YIZRAAEISA-N
XLogP2.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
5-(2,2-dimethylpropyl)bicyclo[2.2.1]hept-2-ene;methoxymethane
CID 158426911
tris(2-bicyclo[2.2.1]hept-5-enylmethyl) phosphate
CID 70616526
2-bicyclo[2.2.1]hept-5-enyl(dimethoxy)silane;hydron
CID 174509908
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-dimethylborane
CID 134979166
2-bicyclo[2.2.1]hept-5-enyl methyl carbonate
CID 19379180
5-(2-methoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 59169045
tert-butyl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99724885
(1,3-dihydroxy-2-methylpropan-2-yl) (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11831113
5-dimethoxyphosphorylcyclopenta-1,3-diene
CID 15846309
(1S,4S,5S)-5-(methoxymethoxy)bicyclo[2.2.1]hept-2-ene
CID 101216179
[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate
CID 1268036

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-5-dimethoxyphosphorylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4S,5S)-5-dimethoxyphosphorylbicyclo[2.2.1]hept-2-ene (CID 23418938) is (1S,4S,5S)-5-dimethoxyphosphorylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4S,5S)-5-dimethoxyphosphorylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4S,5S)-5-dimethoxyphosphorylbicyclo[2.2.1]hept-2-ene is COP(=O)(OC)[C@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,4S,5S)-5-dimethoxyphosphorylbicyclo[2.2.1]hept-2-ene?
The InChIKey is XRASOJGHWOHRFA-YIZRAAEISA-N. The full InChI is InChI=1S/C9H15O3P/c1-11-13(10,12-2)9-6-7-3-4-8(9)5-7/h3-4,7-9H,5-6H2,1-2H3/t7-,8+,9-/m0/s1.
What are the key properties of (1S,4S,5S)-5-dimethoxyphosphorylbicyclo[2.2.1]hept-2-ene?
(1S,4S,5S)-5-dimethoxyphosphorylbicyclo[2.2.1]hept-2-ene has a molecular weight of 202.19 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-5-dimethoxyphosphorylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 23418938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).