2,12-dioxa-1lambda5-phosphabicyclo[5.5.0]dodeca-5,7-diene 1-oxide

C9H13O3P — CID 15535669

IUPAC2,12-dioxa-1lambda5-phosphabicyclo[5.5.0]dodeca-5,7-diene 1-oxide
SMILESO=P12OCCC=CC1=CCCCO2
InChIInChI=1S/C9H13O3P/c10-13-9(5-1-3-7-11-13)6-2-4-8-12-13/h1,5-6H,2-4,7-8H2
InChIKeyQCPMUGHDXYSRAF-UHFFFAOYSA-N
MW200.17 g/mol
LogP2.85
Rot. Bonds

About 2,12-dioxa-1lambda5-phosphabicyclo[5.5.0]dodeca-5,7-diene 1-oxide

2,12-dioxa-1lambda5-phosphabicyclo[5.5.0]dodeca-5,7-diene 1-oxide (PubChem CID 15535669) has the molecular formula C9H13O3P and a molecular weight of 200.17 g/mol. Its IUPAC name is 2,12-dioxa-1lambda5-phosphabicyclo[5.5.0]dodeca-5,7-diene 1-oxide.

Molecular Properties

Compound Name2,12-dioxa-1lambda5-phosphabicyclo[5.5.0]dodeca-5,7-diene 1-oxide
PubChem CID15535669
Molecular FormulaC9H13O3P
Molecular Weight200.17 g/mol
Exact Mass200.06
IUPAC Name2,12-dioxa-1lambda5-phosphabicyclo[5.5.0]dodeca-5,7-diene 1-oxide
SMILESO=P12OCCC=CC1=CCCCO2
InChIInChI=1S/C9H13O3P/c10-13-9(5-1-3-7-11-13)6-2-4-8-12-13/h1,5-6H,2-4,7-8H2
InChIKeyQCPMUGHDXYSRAF-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.17
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-6-dimethylphosphoryloxyhexa-1,3-diene
CID 20726635
[(3E)-hexa-3,5-dienoxy]-methylphosphinate
CID 20726646
2-But-3-enoxy-3-ethenyl-5,6-dihydro-1,2lambda5-oxaphosphinine 2-oxide
CID 11252864
2,11-Dioxa-1lambda5-phosphabicyclo[5.4.0]undeca-5,7-diene 1-oxide
CID 11367430
2-Ethoxy-3-methyl-5-methylidene-6,7-dihydro-1,2lambda5-oxaphosphepine 2-oxide
CID 13623041
2-but-3-enoxy-6,7-dihydro-3H-1,2lambda5-oxaphosphepine 2-oxide
CID 15866834
2,3,7,8-Tetrahydrooxaphosphinino[2,3-b]oxaphosphepine
CID 101135759
(3Z)-3-diethoxyphosphorylhepta-1,3-diene
CID 101673346
(3E)-3-diethoxyphosphorylhepta-1,3-diene
CID 177631147

Frequently Asked Questions

What is the IUPAC name of 2,12-dioxa-1lambda5-phosphabicyclo[5.5.0]dodeca-5,7-diene 1-oxide?
The IUPAC name of 2,12-dioxa-1lambda5-phosphabicyclo[5.5.0]dodeca-5,7-diene 1-oxide (CID 15535669) is 2,12-dioxa-1lambda5-phosphabicyclo[5.5.0]dodeca-5,7-diene 1-oxide.
What is the SMILES notation for 2,12-dioxa-1lambda5-phosphabicyclo[5.5.0]dodeca-5,7-diene 1-oxide?
The canonical SMILES for 2,12-dioxa-1lambda5-phosphabicyclo[5.5.0]dodeca-5,7-diene 1-oxide is O=P12OCCC=CC1=CCCCO2.
What is the InChIKey of 2,12-dioxa-1lambda5-phosphabicyclo[5.5.0]dodeca-5,7-diene 1-oxide?
The InChIKey is QCPMUGHDXYSRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13O3P/c10-13-9(5-1-3-7-11-13)6-2-4-8-12-13/h1,5-6H,2-4,7-8H2.
What are the key properties of 2,12-dioxa-1lambda5-phosphabicyclo[5.5.0]dodeca-5,7-diene 1-oxide?
2,12-dioxa-1lambda5-phosphabicyclo[5.5.0]dodeca-5,7-diene 1-oxide has a molecular weight of 200.17 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-dioxa-1lambda5-phosphabicyclo[5.5.0]dodeca-5,7-diene 1-oxide is sourced from PubChem (CID 15535669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).