[2,2-dimethylpropanoyloxymethoxy-[(4-phenylmethoxyphenyl)methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

C26H35O8P — CID 177089316

IUPAC[2,2-dimethylpropanoyloxymethoxy-[(4-phenylmethoxyphenyl)methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(Cc1ccc(OCc2ccccc2)cc1)OCOC(=O)C(C)(C)C
InChIInChI=1S/C26H35O8P/c1-25(2,3)23(27)31-18-33-35(29,34-19-32-24(28)26(4,5)6)17-21-12-14-22(15-13-21)30-16-20-10-8-7-9-11-20/h7-15H,16-19H2,1-6H3
InChIKeyQNSJETAPZPFOPK-UHFFFAOYSA-N
MW506.53 g/mol
LogP6.09
Rot. Bonds11

About [2,2-dimethylpropanoyloxymethoxy-[(4-phenylmethoxyphenyl)methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

[2,2-dimethylpropanoyloxymethoxy-[(4-phenylmethoxyphenyl)methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 177089316) has the molecular formula C26H35O8P and a molecular weight of 506.53 g/mol. Its IUPAC name is [2,2-dimethylpropanoyloxymethoxy-[(4-phenylmethoxyphenyl)methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2,2-dimethylpropanoyloxymethoxy-[(4-phenylmethoxyphenyl)methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID177089316
Molecular FormulaC26H35O8P
Molecular Weight506.53 g/mol
Exact Mass506.21
IUPAC Name[2,2-dimethylpropanoyloxymethoxy-[(4-phenylmethoxyphenyl)methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(Cc1ccc(OCc2ccccc2)cc1)OCOC(=O)C(C)(C)C
InChIInChI=1S/C26H35O8P/c1-25(2,3)23(27)31-18-33-35(29,34-19-32-24(28)26(4,5)6)17-21-12-14-22(15-13-21)30-16-20-10-8-7-9-11-20/h7-15H,16-19H2,1-6H3
InChIKeyQNSJETAPZPFOPK-UHFFFAOYSA-N
XLogP6.09
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 56.09
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'}

Analyze [2,2-dimethylpropanoyloxymethoxy-[(4-phenylmethoxyphenyl)methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[(4-phenylmethoxyphenyl)methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[(4-phenylmethoxyphenyl)methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 177089316) is [2,2-dimethylpropanoyloxymethoxy-[(4-phenylmethoxyphenyl)methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2,2-dimethylpropanoyloxymethoxy-[(4-phenylmethoxyphenyl)methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [2,2-dimethylpropanoyloxymethoxy-[(4-phenylmethoxyphenyl)methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(Cc1ccc(OCc2ccccc2)cc1)OCOC(=O)C(C)(C)C.
What is the InChIKey of [2,2-dimethylpropanoyloxymethoxy-[(4-phenylmethoxyphenyl)methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is QNSJETAPZPFOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35O8P/c1-25(2,3)23(27)31-18-33-35(29,34-19-32-24(28)26(4,5)6)17-21-12-14-22(15-13-21)30-16-20-10-8-7-9-11-20/h7-15H,16-19H2,1-6H3.
What are the key properties of [2,2-dimethylpropanoyloxymethoxy-[(4-phenylmethoxyphenyl)methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[2,2-dimethylpropanoyloxymethoxy-[(4-phenylmethoxyphenyl)methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 506.53 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethylpropanoyloxymethoxy-[(4-phenylmethoxyphenyl)methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 177089316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).