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

C11H19O3P — CID 101010821

IUPAC(1S,4S)-5-diethoxyphosphorylbicyclo[2.2.1]hept-2-ene
SMILESCCOP(=O)(OCC)C1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H19O3P/c1-3-13-15(12,14-4-2)11-8-9-5-6-10(11)7-9/h5-6,9-11H,3-4,7-8H2,1-2H3/t9-,10+,11?/m0/s1
InChIKeySBJIGMZEQVTKBQ-MTULOOOASA-N
MW230.24 g/mol
LogP3.22
Rot. Bonds5

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

(1S,4S)-5-diethoxyphosphorylbicyclo[2.2.1]hept-2-ene (PubChem CID 101010821) has the molecular formula C11H19O3P and a molecular weight of 230.24 g/mol. Its IUPAC name is (1S,4S)-5-diethoxyphosphorylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4S)-5-diethoxyphosphorylbicyclo[2.2.1]hept-2-ene
PubChem CID101010821
Molecular FormulaC11H19O3P
Molecular Weight230.24 g/mol
Exact Mass230.11
IUPAC Name(1S,4S)-5-diethoxyphosphorylbicyclo[2.2.1]hept-2-ene
SMILESCCOP(=O)(OCC)C1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H19O3P/c1-3-13-15(12,14-4-2)11-8-9-5-6-10(11)7-9/h5-6,9-11H,3-4,7-8H2,1-2H3/t9-,10+,11?/m0/s1
InChIKeySBJIGMZEQVTKBQ-MTULOOOASA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 53.22
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

5-Diethoxyphosphorylbicyclo[2.2.1]hept-2-ene
CID 14249797
Phosphonic acid, 5-norbornen-2-yl-, dimethyl ester, exo-
CID 283790
Dibutyl 2-methyl-3-cyclohexenylphosphonate
CID 129813652
Diethyl 2-methyl-3-cyclohexenylphosphonate
CID 129813730
Dibutyl 2,5-dimethyl-3-cyclohexenylphosphonate
CID 129813737
(1S,4S,5Z)-5-[diethoxyphosphoryl(fluoro)methylidene]bicyclo[2.2.1]hept-2-ene
CID 10611338
(5E)-5-[diethoxyphosphoryl(fluoro)methylidene]bicyclo[2.2.1]hept-2-ene
CID 101010160
3-(Diethoxyphosphorylmethyl)cyclohexene
CID 14967988
2-(2-Bicyclo[2.2.1]hept-5-enyl)-4,4,5,5-tetramethyl-1,3,2lambda5-dioxaphospholane 2-oxide
CID 10083727
Phosphonic acid, (3,7-dimethyl-6-octenyl)-, diethyl ester
CID 10683877
Bicyclo[2.2.1]hept-2-ene;methyl dihydrogen phosphate
CID 19827240
2,3-Bis(diethoxyphosphoryl)bicyclo[2.2.1]hepta-2,5-diene
CID 21675343

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-diethoxyphosphorylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4S)-5-diethoxyphosphorylbicyclo[2.2.1]hept-2-ene (CID 101010821) is (1S,4S)-5-diethoxyphosphorylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4S)-5-diethoxyphosphorylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4S)-5-diethoxyphosphorylbicyclo[2.2.1]hept-2-ene is CCOP(=O)(OCC)C1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,4S)-5-diethoxyphosphorylbicyclo[2.2.1]hept-2-ene?
The InChIKey is SBJIGMZEQVTKBQ-MTULOOOASA-N. The full InChI is InChI=1S/C11H19O3P/c1-3-13-15(12,14-4-2)11-8-9-5-6-10(11)7-9/h5-6,9-11H,3-4,7-8H2,1-2H3/t9-,10+,11?/m0/s1.
What are the key properties of (1S,4S)-5-diethoxyphosphorylbicyclo[2.2.1]hept-2-ene?
(1S,4S)-5-diethoxyphosphorylbicyclo[2.2.1]hept-2-ene has a molecular weight of 230.24 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-diethoxyphosphorylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 101010821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).