4-O-benzyl 1-O-methyl (2R)-2-(2-diethoxyphosphorylethyl)butanedioate

C18H27O7P — CID 58153516

IUPAC4-O-benzyl 1-O-methyl (2R)-2-(2-diethoxyphosphorylethyl)butanedioate
SMILESCCOP(=O)(CC[C@@H](CC(=O)OCc1ccccc1)C(=O)OC)OCC
InChIInChI=1S/C18H27O7P/c1-4-24-26(21,25-5-2)12-11-16(18(20)22-3)13-17(19)23-14-15-9-7-6-8-10-15/h6-10,16H,4-5,11-14H2,1-3H3/t16-/m0/s1
InChIKeyQPQSFHRRMPMUJQ-INIZCTEOSA-N
MW386.38 g/mol
LogP3.57
Rot. Bonds12

About 4-O-benzyl 1-O-methyl (2R)-2-(2-diethoxyphosphorylethyl)butanedioate

4-O-benzyl 1-O-methyl (2R)-2-(2-diethoxyphosphorylethyl)butanedioate (PubChem CID 58153516) has the molecular formula C18H27O7P and a molecular weight of 386.38 g/mol. Its IUPAC name is 4-O-benzyl 1-O-methyl (2R)-2-(2-diethoxyphosphorylethyl)butanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-methyl (2R)-2-(2-diethoxyphosphorylethyl)butanedioate
PubChem CID58153516
Molecular FormulaC18H27O7P
Molecular Weight386.38 g/mol
Exact Mass386.15
IUPAC Name4-O-benzyl 1-O-methyl (2R)-2-(2-diethoxyphosphorylethyl)butanedioate
SMILESCCOP(=O)(CC[C@@H](CC(=O)OCc1ccccc1)C(=O)OC)OCC
InChIInChI=1S/C18H27O7P/c1-4-24-26(21,25-5-2)12-11-16(18(20)22-3)13-17(19)23-14-15-9-7-6-8-10-15/h6-10,16H,4-5,11-14H2,1-3H3/t16-/m0/s1
InChIKeyQPQSFHRRMPMUJQ-INIZCTEOSA-N
XLogP3.57
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 53.57
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

1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
4-O-benzyl 1-O-methyl 2-dimethoxyphosphorylbutanedioate
CID 58153523
5-O-benzyl 1-O-methyl (2S)-2-(2-oxotridecyl)pentanedioate
CID 161194537
methyl 6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]hexanoate
CID 118520617
3-(2-diethoxyphosphorylethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 156666995
benzyl 2-bis(phenylmethoxy)phosphorylacetate
CID 87986424
benzyl N-[2-(diethoxyphosphorylmethylamino)-2-oxoethyl]carbamate
CID 15458754
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (3R)-3-(ethylamino)butanoate
CID 59005233
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
benzyl 3-(diethoxyphosphorylmethyl)benzoate
CID 10926532
(2S)-2-amino-N-(diethoxyphosphorylmethyl)-3-phenylpropanamide
CID 149250728

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-methyl (2R)-2-(2-diethoxyphosphorylethyl)butanedioate?
The IUPAC name of 4-O-benzyl 1-O-methyl (2R)-2-(2-diethoxyphosphorylethyl)butanedioate (CID 58153516) is 4-O-benzyl 1-O-methyl (2R)-2-(2-diethoxyphosphorylethyl)butanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-methyl (2R)-2-(2-diethoxyphosphorylethyl)butanedioate?
The canonical SMILES for 4-O-benzyl 1-O-methyl (2R)-2-(2-diethoxyphosphorylethyl)butanedioate is CCOP(=O)(CC[C@@H](CC(=O)OCc1ccccc1)C(=O)OC)OCC.
What is the InChIKey of 4-O-benzyl 1-O-methyl (2R)-2-(2-diethoxyphosphorylethyl)butanedioate?
The InChIKey is QPQSFHRRMPMUJQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27O7P/c1-4-24-26(21,25-5-2)12-11-16(18(20)22-3)13-17(19)23-14-15-9-7-6-8-10-15/h6-10,16H,4-5,11-14H2,1-3H3/t16-/m0/s1.
What are the key properties of 4-O-benzyl 1-O-methyl (2R)-2-(2-diethoxyphosphorylethyl)butanedioate?
4-O-benzyl 1-O-methyl (2R)-2-(2-diethoxyphosphorylethyl)butanedioate has a molecular weight of 386.38 g/mol, XLogP of 3.57, 12 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 (2R)-2-(2-diethoxyphosphorylethyl)butanedioate is sourced from PubChem (CID 58153516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).