2-ethoxyspiro[1,2λ5-benzoxaphosphole-3,1'-cyclopentane] 2-oxide

C13H17O3P — CID 118489487

IUPAC2-ethoxyspiro[1,2λ5-benzoxaphosphole-3,1'-cyclopentane] 2-oxide
SMILESCCOP1(=O)Oc2ccccc2C12CCCC2
InChIInChI=1S/C13H17O3P/c1-2-15-17(14)13(9-5-6-10-13)11-7-3-4-8-12(11)16-17/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyWDDFNEXUXISRBL-UHFFFAOYSA-N
MW252.25 g/mol
LogP4.08
Rot. Bonds2

About 2-ethoxyspiro[1,2λ5-benzoxaphosphole-3,1'-cyclopentane] 2-oxide

2-ethoxyspiro[1,2λ5-benzoxaphosphole-3,1'-cyclopentane] 2-oxide (PubChem CID 118489487) has the molecular formula C13H17O3P and a molecular weight of 252.25 g/mol. Its IUPAC name is 2-ethoxyspiro[1,2λ5-benzoxaphosphole-3,1'-cyclopentane] 2-oxide.

Molecular Properties

Compound Name2-ethoxyspiro[1,2λ5-benzoxaphosphole-3,1'-cyclopentane] 2-oxide
PubChem CID118489487
Molecular FormulaC13H17O3P
Molecular Weight252.25 g/mol
Exact Mass252.09
IUPAC Name2-ethoxyspiro[1,2λ5-benzoxaphosphole-3,1'-cyclopentane] 2-oxide
SMILESCCOP1(=O)Oc2ccccc2C12CCCC2
InChIInChI=1S/C13H17O3P/c1-2-15-17(14)13(9-5-6-10-13)11-7-3-4-8-12(11)16-17/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyWDDFNEXUXISRBL-UHFFFAOYSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyspiro[1,2λ5-benzoxaphosphole-3,1'-cyclopentane] 2-oxide?
The IUPAC name of 2-ethoxyspiro[1,2λ5-benzoxaphosphole-3,1'-cyclopentane] 2-oxide (CID 118489487) is 2-ethoxyspiro[1,2λ5-benzoxaphosphole-3,1'-cyclopentane] 2-oxide.
What is the SMILES notation for 2-ethoxyspiro[1,2λ5-benzoxaphosphole-3,1'-cyclopentane] 2-oxide?
The canonical SMILES for 2-ethoxyspiro[1,2λ5-benzoxaphosphole-3,1'-cyclopentane] 2-oxide is CCOP1(=O)Oc2ccccc2C12CCCC2.
What is the InChIKey of 2-ethoxyspiro[1,2λ5-benzoxaphosphole-3,1'-cyclopentane] 2-oxide?
The InChIKey is WDDFNEXUXISRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O3P/c1-2-15-17(14)13(9-5-6-10-13)11-7-3-4-8-12(11)16-17/h3-4,7-8H,2,5-6,9-10H2,1H3.
What are the key properties of 2-ethoxyspiro[1,2λ5-benzoxaphosphole-3,1'-cyclopentane] 2-oxide?
2-ethoxyspiro[1,2λ5-benzoxaphosphole-3,1'-cyclopentane] 2-oxide has a molecular weight of 252.25 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyspiro[1,2λ5-benzoxaphosphole-3,1'-cyclopentane] 2-oxide is sourced from PubChem (CID 118489487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).