4-O-benzyl 1-O-methyl 2-dimethoxyphosphorylbutanedioate

C14H19O7P — CID 58153523

IUPAC4-O-benzyl 1-O-methyl 2-dimethoxyphosphorylbutanedioate
SMILESCOC(=O)C(CC(=O)OCc1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C14H19O7P/c1-18-14(16)12(22(17,19-2)20-3)9-13(15)21-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3
InChIKeyTWFFEERVYVBSDE-UHFFFAOYSA-N
MW330.27 g/mol
LogP2.15
Rot. Bonds8

About 4-O-benzyl 1-O-methyl 2-dimethoxyphosphorylbutanedioate

4-O-benzyl 1-O-methyl 2-dimethoxyphosphorylbutanedioate (PubChem CID 58153523) has the molecular formula C14H19O7P and a molecular weight of 330.27 g/mol. Its IUPAC name is 4-O-benzyl 1-O-methyl 2-dimethoxyphosphorylbutanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-methyl 2-dimethoxyphosphorylbutanedioate
PubChem CID58153523
Molecular FormulaC14H19O7P
Molecular Weight330.27 g/mol
Exact Mass330.09
IUPAC Name4-O-benzyl 1-O-methyl 2-dimethoxyphosphorylbutanedioate
SMILESCOC(=O)C(CC(=O)OCc1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C14H19O7P/c1-18-14(16)12(22(17,19-2)20-3)9-13(15)21-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3
InChIKeyTWFFEERVYVBSDE-UHFFFAOYSA-N
XLogP2.15
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718
4-O-benzyl 1-O-methyl (2R)-2-(2-diethoxyphosphorylethyl)butanedioate
CID 58153516
benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate
CID 101044856
benzyl (3R)-3-(ethylamino)butanoate
CID 59005233
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl N-(1-dimethoxyphosphoryl-2-oxo-2-phenylethyl)carbamate
CID 102190004
dibenzyl 3-hydroxypentanedioate
CID 23067924
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434
dibenzyl (2S)-2-(methoxyamino)butanedioate
CID 139710290
benzyl N-(1-dimethoxyphosphoryl-2-oxobutyl)carbamate
CID 59913356

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-methyl 2-dimethoxyphosphorylbutanedioate?
The IUPAC name of 4-O-benzyl 1-O-methyl 2-dimethoxyphosphorylbutanedioate (CID 58153523) is 4-O-benzyl 1-O-methyl 2-dimethoxyphosphorylbutanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-methyl 2-dimethoxyphosphorylbutanedioate?
The canonical SMILES for 4-O-benzyl 1-O-methyl 2-dimethoxyphosphorylbutanedioate is COC(=O)C(CC(=O)OCc1ccccc1)P(=O)(OC)OC.
What is the InChIKey of 4-O-benzyl 1-O-methyl 2-dimethoxyphosphorylbutanedioate?
The InChIKey is TWFFEERVYVBSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19O7P/c1-18-14(16)12(22(17,19-2)20-3)9-13(15)21-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3.
What are the key properties of 4-O-benzyl 1-O-methyl 2-dimethoxyphosphorylbutanedioate?
4-O-benzyl 1-O-methyl 2-dimethoxyphosphorylbutanedioate has a molecular weight of 330.27 g/mol, XLogP of 2.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-methyl 2-dimethoxyphosphorylbutanedioate is sourced from PubChem (CID 58153523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).