(1S,4S,5Z)-5-[diethoxyphosphoryl(fluoro)methylidene]bicyclo[2.2.1]hept-2-ene

C12H18FO3P — CID 10611338

IUPAC(1S,4S,5Z)-5-[diethoxyphosphoryl(fluoro)methylidene]bicyclo[2.2.1]hept-2-ene
SMILESCCOP(=O)(OCC)/C(F)=C1/C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H18FO3P/c1-3-15-17(14,16-4-2)12(13)11-8-9-5-6-10(11)7-9/h5-6,9-10H,3-4,7-8H2,1-2H3/b12-11-/t9-,10+/m0/s1
InChIKeyHEQQJDPLPVSMPY-FQHHDQPRSA-N
MW260.24 g/mol
LogP4.03
Rot. Bonds5

About (1S,4S,5Z)-5-[diethoxyphosphoryl(fluoro)methylidene]bicyclo[2.2.1]hept-2-ene

(1S,4S,5Z)-5-[diethoxyphosphoryl(fluoro)methylidene]bicyclo[2.2.1]hept-2-ene (PubChem CID 10611338) has the molecular formula C12H18FO3P and a molecular weight of 260.24 g/mol. Its IUPAC name is (1S,4S,5Z)-5-[diethoxyphosphoryl(fluoro)methylidene]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4S,5Z)-5-[diethoxyphosphoryl(fluoro)methylidene]bicyclo[2.2.1]hept-2-ene
PubChem CID10611338
Molecular FormulaC12H18FO3P
Molecular Weight260.24 g/mol
Exact Mass260.10
IUPAC Name(1S,4S,5Z)-5-[diethoxyphosphoryl(fluoro)methylidene]bicyclo[2.2.1]hept-2-ene
SMILESCCOP(=O)(OCC)/C(F)=C1/C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H18FO3P/c1-3-15-17(14,16-4-2)12(13)11-8-9-5-6-10(11)7-9/h5-6,9-10H,3-4,7-8H2,1-2H3/b12-11-/t9-,10+/m0/s1
InChIKeyHEQQJDPLPVSMPY-FQHHDQPRSA-N
XLogP4.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 54.03
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
(4R,6Z)-6-[diethoxyphosphoryl(fluoro)methylidene]-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 11120179
(5E)-5-[diethoxyphosphoryl(fluoro)methylidene]bicyclo[2.2.1]hept-2-ene
CID 101010160
(4S)-1-(diethoxyphosphorylmethyl)-6-fluoro-4-prop-1-en-2-ylcyclohexene
CID 101027990
2-Bicyclo[2.2.1]hept-5-enyl(diethoxy)phosphane
CID 140270601
(1R,4S)-2-diethoxyphosphorylbicyclo[2.2.1]hept-2-ene
CID 10977276
2-Diethoxyphosphorylbicyclo[2.2.1]hept-2-ene
CID 15358105
(1S,4S,5S)-5-dimethoxyphosphorylbicyclo[2.2.1]hept-2-ene
CID 23418938
(1S,4S,5R)-5-dimethoxyphosphorylbicyclo[2.2.1]hept-2-ene
CID 23418939
(1R,2R,5R,6S)-3-diethoxyphosphoryltricyclo[4.2.1.02,5]nona-3,7-diene
CID 53475283
3-Diethoxyphosphoryltricyclo[4.2.1.02,5]nona-3,7-diene
CID 76039582

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5Z)-5-[diethoxyphosphoryl(fluoro)methylidene]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4S,5Z)-5-[diethoxyphosphoryl(fluoro)methylidene]bicyclo[2.2.1]hept-2-ene (CID 10611338) is (1S,4S,5Z)-5-[diethoxyphosphoryl(fluoro)methylidene]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4S,5Z)-5-[diethoxyphosphoryl(fluoro)methylidene]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4S,5Z)-5-[diethoxyphosphoryl(fluoro)methylidene]bicyclo[2.2.1]hept-2-ene is CCOP(=O)(OCC)/C(F)=C1/C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,4S,5Z)-5-[diethoxyphosphoryl(fluoro)methylidene]bicyclo[2.2.1]hept-2-ene?
The InChIKey is HEQQJDPLPVSMPY-FQHHDQPRSA-N. The full InChI is InChI=1S/C12H18FO3P/c1-3-15-17(14,16-4-2)12(13)11-8-9-5-6-10(11)7-9/h5-6,9-10H,3-4,7-8H2,1-2H3/b12-11-/t9-,10+/m0/s1.
What are the key properties of (1S,4S,5Z)-5-[diethoxyphosphoryl(fluoro)methylidene]bicyclo[2.2.1]hept-2-ene?
(1S,4S,5Z)-5-[diethoxyphosphoryl(fluoro)methylidene]bicyclo[2.2.1]hept-2-ene has a molecular weight of 260.24 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5Z)-5-[diethoxyphosphoryl(fluoro)methylidene]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 10611338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).