2-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoroethanone

C21H23F2O6P — CID 10939096

IUPAC2-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoroethanone
SMILESCC1(C)OC[C@H](C(=O)C(F)(F)P(=O)(OCc2ccccc2)OCc2ccccc2)O1
InChIInChI=1S/C21H23F2O6P/c1-20(2)26-15-18(29-20)19(24)21(22,23)30(25,27-13-16-9-5-3-6-10-16)28-14-17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3/t18-/m1/s1
InChIKeyJCZVUIRRHXAFAU-GOSISDBHSA-N
MW440.38 g/mol
LogP4.93
Rot. Bonds9

About 2-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoroethanone

2-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoroethanone (PubChem CID 10939096) has the molecular formula C21H23F2O6P and a molecular weight of 440.38 g/mol. Its IUPAC name is 2-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoroethanone.

Molecular Properties

Compound Name2-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoroethanone
PubChem CID10939096
Molecular FormulaC21H23F2O6P
Molecular Weight440.38 g/mol
Exact Mass440.12
IUPAC Name2-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoroethanone
SMILESCC1(C)OC[C@H](C(=O)C(F)(F)P(=O)(OCc2ccccc2)OCc2ccccc2)O1
InChIInChI=1S/C21H23F2O6P/c1-20(2)26-15-18(29-20)19(24)21(22,23)30(25,27-13-16-9-5-3-6-10-16)28-14-17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3/t18-/m1/s1
InChIKeyJCZVUIRRHXAFAU-GOSISDBHSA-N
XLogP4.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoroethanone?
The IUPAC name of 2-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoroethanone (CID 10939096) is 2-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoroethanone.
What is the SMILES notation for 2-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoroethanone?
The canonical SMILES for 2-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoroethanone is CC1(C)OC[C@H](C(=O)C(F)(F)P(=O)(OCc2ccccc2)OCc2ccccc2)O1.
What is the InChIKey of 2-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoroethanone?
The InChIKey is JCZVUIRRHXAFAU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23F2O6P/c1-20(2)26-15-18(29-20)19(24)21(22,23)30(25,27-13-16-9-5-3-6-10-16)28-14-17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoroethanone?
2-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoroethanone has a molecular weight of 440.38 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoroethanone is sourced from PubChem (CID 10939096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).