bis(diethoxyphosphorylmethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C19H32O10P2 — CID 132582718

IUPACbis(diethoxyphosphorylmethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOP(=O)(COC(=O)C1C2C=CC(C2)C1C(=O)OCP(=O)(OCC)OCC)OCC
InChIInChI=1S/C19H32O10P2/c1-5-26-30(22,27-6-2)12-24-18(20)16-14-9-10-15(11-14)17(16)19(21)25-13-31(23,28-7-3)29-8-4/h9-10,14-17H,5-8,11-13H2,1-4H3
InChIKeyUCTRFNGDUMIDMN-UHFFFAOYSA-N
MW482.40 g/mol
LogP3.96
Rot. Bonds14

About bis(diethoxyphosphorylmethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis(diethoxyphosphorylmethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 132582718) has the molecular formula C19H32O10P2 and a molecular weight of 482.40 g/mol. Its IUPAC name is bis(diethoxyphosphorylmethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(diethoxyphosphorylmethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID132582718
Molecular FormulaC19H32O10P2
Molecular Weight482.40 g/mol
Exact Mass482.15
IUPAC Namebis(diethoxyphosphorylmethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOP(=O)(COC(=O)C1C2C=CC(C2)C1C(=O)OCP(=O)(OCC)OCC)OCC
InChIInChI=1S/C19H32O10P2/c1-5-26-30(22,27-6-2)12-24-18(20)16-14-9-10-15(11-14)17(16)19(21)25-13-31(23,28-7-3)29-8-4/h9-10,14-17H,5-8,11-13H2,1-4H3
InChIKeyUCTRFNGDUMIDMN-UHFFFAOYSA-N
XLogP3.96
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11886809
ethyl (1R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 46835766
ethyl (1R,2S,3S,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102174206
ethyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86327414
ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13396162
ethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 130762369
bis(prop-2-enyl) (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98168327
bis[2-(dimethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 67291911
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
1-(3-ethoxy-2-bicyclo[2.2.1]hept-5-enyl)ethanone
CID 15749260

Frequently Asked Questions

What is the IUPAC name of bis(diethoxyphosphorylmethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis(diethoxyphosphorylmethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 132582718) is bis(diethoxyphosphorylmethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(diethoxyphosphorylmethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis(diethoxyphosphorylmethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCOP(=O)(COC(=O)C1C2C=CC(C2)C1C(=O)OCP(=O)(OCC)OCC)OCC.
What is the InChIKey of bis(diethoxyphosphorylmethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is UCTRFNGDUMIDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O10P2/c1-5-26-30(22,27-6-2)12-24-18(20)16-14-9-10-15(11-14)17(16)19(21)25-13-31(23,28-7-3)29-8-4/h9-10,14-17H,5-8,11-13H2,1-4H3.
What are the key properties of bis(diethoxyphosphorylmethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis(diethoxyphosphorylmethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 482.40 g/mol, XLogP of 3.96, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diethoxyphosphorylmethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 132582718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).