4-chloro-3-diethoxyphosphoryl-1-oxaspiro[4.5]deca-3,6-diene

C13H20ClO4P — CID 15525071

IUPAC4-chloro-3-diethoxyphosphoryl-1-oxaspiro[4.5]deca-3,6-diene
SMILESCCOP(=O)(OCC)C1=C(Cl)C2(C=CCCC2)OC1
InChIInChI=1S/C13H20ClO4P/c1-3-17-19(15,18-4-2)11-10-16-13(12(11)14)8-6-5-7-9-13/h6,8H,3-5,7,9-10H2,1-2H3
InChIKeyCJVJPJRCBHEKNJ-UHFFFAOYSA-N
MW306.73 g/mol
LogP4.21
Rot. Bonds5

About 4-chloro-3-diethoxyphosphoryl-1-oxaspiro[4.5]deca-3,6-diene

4-chloro-3-diethoxyphosphoryl-1-oxaspiro[4.5]deca-3,6-diene (PubChem CID 15525071) has the molecular formula C13H20ClO4P and a molecular weight of 306.73 g/mol. Its IUPAC name is 4-chloro-3-diethoxyphosphoryl-1-oxaspiro[4.5]deca-3,6-diene.

Molecular Properties

Compound Name4-chloro-3-diethoxyphosphoryl-1-oxaspiro[4.5]deca-3,6-diene
PubChem CID15525071
Molecular FormulaC13H20ClO4P
Molecular Weight306.73 g/mol
Exact Mass306.08
IUPAC Name4-chloro-3-diethoxyphosphoryl-1-oxaspiro[4.5]deca-3,6-diene
SMILESCCOP(=O)(OCC)C1=C(Cl)C2(C=CCCC2)OC1
InChIInChI=1S/C13H20ClO4P/c1-3-17-19(15,18-4-2)11-10-16-13(12(11)14)8-6-5-7-9-13/h6,8H,3-5,7,9-10H2,1-2H3
InChIKeyCJVJPJRCBHEKNJ-UHFFFAOYSA-N
XLogP4.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-diethoxyphosphoryl-1-oxaspiro[4.5]deca-3,6-diene?
The IUPAC name of 4-chloro-3-diethoxyphosphoryl-1-oxaspiro[4.5]deca-3,6-diene (CID 15525071) is 4-chloro-3-diethoxyphosphoryl-1-oxaspiro[4.5]deca-3,6-diene.
What is the SMILES notation for 4-chloro-3-diethoxyphosphoryl-1-oxaspiro[4.5]deca-3,6-diene?
The canonical SMILES for 4-chloro-3-diethoxyphosphoryl-1-oxaspiro[4.5]deca-3,6-diene is CCOP(=O)(OCC)C1=C(Cl)C2(C=CCCC2)OC1.
What is the InChIKey of 4-chloro-3-diethoxyphosphoryl-1-oxaspiro[4.5]deca-3,6-diene?
The InChIKey is CJVJPJRCBHEKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClO4P/c1-3-17-19(15,18-4-2)11-10-16-13(12(11)14)8-6-5-7-9-13/h6,8H,3-5,7,9-10H2,1-2H3.
What are the key properties of 4-chloro-3-diethoxyphosphoryl-1-oxaspiro[4.5]deca-3,6-diene?
4-chloro-3-diethoxyphosphoryl-1-oxaspiro[4.5]deca-3,6-diene has a molecular weight of 306.73 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-diethoxyphosphoryl-1-oxaspiro[4.5]deca-3,6-diene is sourced from PubChem (CID 15525071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).