methyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate

C20H25O6P — CID 57452312

IUPACmethyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate
SMILESCOC(=O)C(OP(=O)(OCc1ccccc1)OCc1ccccc1)C(C)C
InChIInChI=1S/C20H25O6P/c1-16(2)19(20(21)23-3)26-27(22,24-14-17-10-6-4-7-11-17)25-15-18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3
InChIKeyGVYNRDYTNALSKQ-UHFFFAOYSA-N
MW392.39 g/mol
LogP4.74
Rot. Bonds10

About methyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate

methyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate (PubChem CID 57452312) has the molecular formula C20H25O6P and a molecular weight of 392.39 g/mol. Its IUPAC name is methyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate
PubChem CID57452312
Molecular FormulaC20H25O6P
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Namemethyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate
SMILESCOC(=O)C(OP(=O)(OCc1ccccc1)OCc1ccccc1)C(C)C
InChIInChI=1S/C20H25O6P/c1-16(2)19(20(21)23-3)26-27(22,24-14-17-10-6-4-7-11-17)25-15-18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3
InChIKeyGVYNRDYTNALSKQ-UHFFFAOYSA-N
XLogP4.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 54.74
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 methyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate?
The IUPAC name of methyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate (CID 57452312) is methyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate.
What is the SMILES notation for methyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate?
The canonical SMILES for methyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate is COC(=O)C(OP(=O)(OCc1ccccc1)OCc1ccccc1)C(C)C.
What is the InChIKey of methyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate?
The InChIKey is GVYNRDYTNALSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25O6P/c1-16(2)19(20(21)23-3)26-27(22,24-14-17-10-6-4-7-11-17)25-15-18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3.
What are the key properties of methyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate?
methyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate has a molecular weight of 392.39 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bis(phenylmethoxy)phosphoryloxy-3-methylbutanoate is sourced from PubChem (CID 57452312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).