(2S)-2-octyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide

C15H23O3P — CID 11129748

IUPAC(2S)-2-octyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide
SMILESCCCCCCCC[P@]1(=O)OCc2ccccc2O1
InChIInChI=1S/C15H23O3P/c1-2-3-4-5-6-9-12-19(16)17-13-14-10-7-8-11-15(14)18-19/h7-8,10-11H,2-6,9,12-13H2,1H3/t19-/m0/s1
InChIKeyYTURVHUJFLMJCA-IBGZPJMESA-N
MW282.32 g/mol
LogP5.15
Rot. Bonds7

About (2S)-2-octyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide

(2S)-2-octyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide (PubChem CID 11129748) has the molecular formula C15H23O3P and a molecular weight of 282.32 g/mol. Its IUPAC name is (2S)-2-octyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide.

Molecular Properties

Compound Name(2S)-2-octyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide
PubChem CID11129748
Molecular FormulaC15H23O3P
Molecular Weight282.32 g/mol
Exact Mass282.14
IUPAC Name(2S)-2-octyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide
SMILESCCCCCCCC[P@]1(=O)OCc2ccccc2O1
InChIInChI=1S/C15H23O3P/c1-2-3-4-5-6-9-12-19(16)17-13-14-10-7-8-11-15(14)18-19/h7-8,10-11H,2-6,9,12-13H2,1H3/t19-/m0/s1
InChIKeyYTURVHUJFLMJCA-IBGZPJMESA-N
XLogP5.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.32
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-chloro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide
CID 124526977
2-[(2-methylpropan-2-yl)oxy]-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide
CID 70933940
5-octylbenzo[b]phosphindole 5-oxide
CID 68843154
11-undecyl-5H-benzo[d][1,3]benzodioxocine
CID 102512718
N-methyl-2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-amine
CID 24834923
2-heptyl-2-phenyl-4H-chromen-3-one
CID 174261213
9H-fluorene;henicosane
CID 174789372
(3Z)-3-octylidene-4H-chromen-2-one
CID 101133440
3-octyl-2,4-dihydrochromene-3-carboxylic acid
CID 65406790
(2-decyl-1,3-dihydroinden-2-yl)methanamine
CID 65406549
N,N-diethyl-3-sulfanylidene-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-amine
CID 6612189
2-hexyl-2,3-dihydro-1H-isoindol-2-ium bromide
CID 44660920

Frequently Asked Questions

What is the IUPAC name of (2S)-2-octyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide?
The IUPAC name of (2S)-2-octyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide (CID 11129748) is (2S)-2-octyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide.
What is the SMILES notation for (2S)-2-octyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide?
The canonical SMILES for (2S)-2-octyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide is CCCCCCCC[P@]1(=O)OCc2ccccc2O1.
What is the InChIKey of (2S)-2-octyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide?
The InChIKey is YTURVHUJFLMJCA-IBGZPJMESA-N. The full InChI is InChI=1S/C15H23O3P/c1-2-3-4-5-6-9-12-19(16)17-13-14-10-7-8-11-15(14)18-19/h7-8,10-11H,2-6,9,12-13H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-2-octyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide?
(2S)-2-octyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide has a molecular weight of 282.32 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-octyl-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide is sourced from PubChem (CID 11129748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).