(3R)-1-bis(phenylmethoxy)phosphoryl-3,4-bis(1-ethoxyethoxy)butan-2-one

C26H37O8P — CID 10907328

IUPAC(3R)-1-bis(phenylmethoxy)phosphoryl-3,4-bis(1-ethoxyethoxy)butan-2-one
SMILESCCOC(C)OC[C@@H](OC(C)OCC)C(=O)CP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H37O8P/c1-5-29-21(3)31-19-26(34-22(4)30-6-2)25(27)20-35(28,32-17-23-13-9-7-10-14-23)33-18-24-15-11-8-12-16-24/h7-16,21-22,26H,5-6,17-20H2,1-4H3/t21?,22?,26-/m1/s1
InChIKeyZVDQOKCQAGROHT-AJEPASEPSA-N
MW508.55 g/mol
LogP5.35
Rot. Bonds18

About (3R)-1-bis(phenylmethoxy)phosphoryl-3,4-bis(1-ethoxyethoxy)butan-2-one

(3R)-1-bis(phenylmethoxy)phosphoryl-3,4-bis(1-ethoxyethoxy)butan-2-one (PubChem CID 10907328) has the molecular formula C26H37O8P and a molecular weight of 508.55 g/mol. Its IUPAC name is (3R)-1-bis(phenylmethoxy)phosphoryl-3,4-bis(1-ethoxyethoxy)butan-2-one.

Molecular Properties

Compound Name(3R)-1-bis(phenylmethoxy)phosphoryl-3,4-bis(1-ethoxyethoxy)butan-2-one
PubChem CID10907328
Molecular FormulaC26H37O8P
Molecular Weight508.55 g/mol
Exact Mass508.22
IUPAC Name(3R)-1-bis(phenylmethoxy)phosphoryl-3,4-bis(1-ethoxyethoxy)butan-2-one
SMILESCCOC(C)OC[C@@H](OC(C)OCC)C(=O)CP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H37O8P/c1-5-29-21(3)31-19-26(34-22(4)30-6-2)25(27)20-35(28,32-17-23-13-9-7-10-14-23)33-18-24-15-11-8-12-16-24/h7-16,21-22,26H,5-6,17-20H2,1-4H3/t21?,22?,26-/m1/s1
InChIKeyZVDQOKCQAGROHT-AJEPASEPSA-N
XLogP5.35
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-bis(phenylmethoxy)phosphorylpropan-2-one
CID 176899401
[phenylmethoxy(propan-2-yloxymethyl)phosphoryl]oxymethylbenzene
CID 59131511
benzyl 2-bis(phenylmethoxy)phosphorylacetate
CID 87986424
(E)-1-diethoxyphosphoryl-5-phenylmethoxyhex-3-en-2-one
CID 177401474
1,1-diethoxyethane;2-phenylethylbenzene
CID 66689331
N,N-dibenzyl-2-diethoxyphosphorylacetamide
CID 11100843
[methyl(propan-2-yloxymethyl)phosphoryl]oxymethylbenzene
CID 59131396
2-(1-ethoxyethoxy)-1-phenylpropan-1-one
CID 13311945
(2R,3R)-3-azido-1-bis(phenylmethoxy)phosphorylbutan-2-ol
CID 11326318
3-bis(phenylmethoxy)phosphorylpropanoic acid
CID 46223844
benzyl dihydrogen phosphate;ethoxyethane
CID 67119526
1-bis(phenylmethoxy)phosphorylethanone
CID 12524609

Frequently Asked Questions

What is the IUPAC name of (3R)-1-bis(phenylmethoxy)phosphoryl-3,4-bis(1-ethoxyethoxy)butan-2-one?
The IUPAC name of (3R)-1-bis(phenylmethoxy)phosphoryl-3,4-bis(1-ethoxyethoxy)butan-2-one (CID 10907328) is (3R)-1-bis(phenylmethoxy)phosphoryl-3,4-bis(1-ethoxyethoxy)butan-2-one.
What is the SMILES notation for (3R)-1-bis(phenylmethoxy)phosphoryl-3,4-bis(1-ethoxyethoxy)butan-2-one?
The canonical SMILES for (3R)-1-bis(phenylmethoxy)phosphoryl-3,4-bis(1-ethoxyethoxy)butan-2-one is CCOC(C)OC[C@@H](OC(C)OCC)C(=O)CP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (3R)-1-bis(phenylmethoxy)phosphoryl-3,4-bis(1-ethoxyethoxy)butan-2-one?
The InChIKey is ZVDQOKCQAGROHT-AJEPASEPSA-N. The full InChI is InChI=1S/C26H37O8P/c1-5-29-21(3)31-19-26(34-22(4)30-6-2)25(27)20-35(28,32-17-23-13-9-7-10-14-23)33-18-24-15-11-8-12-16-24/h7-16,21-22,26H,5-6,17-20H2,1-4H3/t21?,22?,26-/m1/s1.
What are the key properties of (3R)-1-bis(phenylmethoxy)phosphoryl-3,4-bis(1-ethoxyethoxy)butan-2-one?
(3R)-1-bis(phenylmethoxy)phosphoryl-3,4-bis(1-ethoxyethoxy)butan-2-one has a molecular weight of 508.55 g/mol, XLogP of 5.35, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-bis(phenylmethoxy)phosphoryl-3,4-bis(1-ethoxyethoxy)butan-2-one is sourced from PubChem (CID 10907328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).