benzyl (2S,3R)-4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-2,3-dimethylbutanoate

C25H39O9P — CID 118880844

IUPACbenzyl (2S,3R)-4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-2,3-dimethylbutanoate
SMILESC[C@H](C(=O)OCc1ccccc1)[C@@H](C)CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C25H39O9P/c1-18(19(2)21(26)30-14-20-12-10-9-11-13-20)15-35(29,33-16-31-22(27)24(3,4)5)34-17-32-23(28)25(6,7)8/h9-13,18-19H,14-17H2,1-8H3/t18-,19-/m0/s1
InChIKeyDWJPVLBBLUJDLK-OALUTQOASA-N
MW514.55 g/mol
LogP5.32
Rot. Bonds12

About benzyl (2S,3R)-4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-2,3-dimethylbutanoate

benzyl (2S,3R)-4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-2,3-dimethylbutanoate (PubChem CID 118880844) has the molecular formula C25H39O9P and a molecular weight of 514.55 g/mol. Its IUPAC name is benzyl (2S,3R)-4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-2,3-dimethylbutanoate.

Molecular Properties

Compound Namebenzyl (2S,3R)-4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-2,3-dimethylbutanoate
PubChem CID118880844
Molecular FormulaC25H39O9P
Molecular Weight514.55 g/mol
Exact Mass514.23
IUPAC Namebenzyl (2S,3R)-4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-2,3-dimethylbutanoate
SMILESC[C@H](C(=O)OCc1ccccc1)[C@@H](C)CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChIInChI=1S/C25H39O9P/c1-18(19(2)21(26)30-14-20-12-10-9-11-13-20)15-35(29,33-16-31-22(27)24(3,4)5)34-17-32-23(28)25(6,7)8/h9-13,18-19H,14-17H2,1-8H3/t18-,19-/m0/s1
InChIKeyDWJPVLBBLUJDLK-OALUTQOASA-N
XLogP5.32
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2,2-dimethylpropanoyloxymethoxy-[(4-phenylmethoxyphenyl)methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 177089316
[2,2-dimethylpropanoyloxymethoxy-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 138111481
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid
CID 174603528
benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 165166794
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622
benzyl 2-amino-2-phenylpropanoate
CID 54322564
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl (2S)-2-aminopropanoate
CID 726858

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-2,3-dimethylbutanoate?
The IUPAC name of benzyl (2S,3R)-4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-2,3-dimethylbutanoate (CID 118880844) is benzyl (2S,3R)-4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-2,3-dimethylbutanoate.
What is the SMILES notation for benzyl (2S,3R)-4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-2,3-dimethylbutanoate?
The canonical SMILES for benzyl (2S,3R)-4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-2,3-dimethylbutanoate is C[C@H](C(=O)OCc1ccccc1)[C@@H](C)CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C.
What is the InChIKey of benzyl (2S,3R)-4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-2,3-dimethylbutanoate?
The InChIKey is DWJPVLBBLUJDLK-OALUTQOASA-N. The full InChI is InChI=1S/C25H39O9P/c1-18(19(2)21(26)30-14-20-12-10-9-11-13-20)15-35(29,33-16-31-22(27)24(3,4)5)34-17-32-23(28)25(6,7)8/h9-13,18-19H,14-17H2,1-8H3/t18-,19-/m0/s1.
What are the key properties of benzyl (2S,3R)-4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-2,3-dimethylbutanoate?
benzyl (2S,3R)-4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-2,3-dimethylbutanoate has a molecular weight of 514.55 g/mol, XLogP of 5.32, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-4-[bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-2,3-dimethylbutanoate is sourced from PubChem (CID 118880844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).