1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate

C35H40O8 — CID 151930910

IUPAC1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate
SMILESCC(C)C[C@@H](C(=O)OC(C)(C)C)C(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H40O8/c1-25(2)21-29(30(36)43-34(3,4)5)35(31(37)40-22-26-15-9-6-10-16-26,32(38)41-23-27-17-11-7-12-18-27)33(39)42-24-28-19-13-8-14-20-28/h6-20,25,29H,21-24H2,1-5H3/t29-/m0/s1
InChIKeySYTPTZHLCCLIDA-LJAQVGFWSA-N
MW588.70 g/mol
LogP6.21
Rot. Bonds13

About 1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate

1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate (PubChem CID 151930910) has the molecular formula C35H40O8 and a molecular weight of 588.70 g/mol. Its IUPAC name is 1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate.

Molecular Properties

Compound Name1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate
PubChem CID151930910
Molecular FormulaC35H40O8
Molecular Weight588.70 g/mol
Exact Mass588.27
IUPAC Name1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate
SMILESCC(C)C[C@@H](C(=O)OC(C)(C)C)C(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H40O8/c1-25(2)21-29(30(36)43-34(3,4)5)35(31(37)40-22-26-15-9-6-10-16-26,32(38)41-23-27-17-11-7-12-18-27)33(39)42-24-28-19-13-8-14-20-28/h6-20,25,29H,21-24H2,1-5H3/t29-/m0/s1
InChIKeySYTPTZHLCCLIDA-LJAQVGFWSA-N
XLogP6.21
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate with MolForge

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Related Compounds

benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate
CID 54031190
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
3-ethyl-4,4-dimethyl-2,2-bis(phenylmethoxycarbonyl)pentanoic acid
CID 150763535
8-O-benzyl 1-O-tert-butyl (2R)-2-(2-methylpropyl)-4-oxooctanedioate
CID 159950148
benzyl N-[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
CID 151236321
benzyl (3R)-3-tert-butyl-5-methylhexanoate
CID 167662397

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate?
The IUPAC name of 1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate (CID 151930910) is 1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate.
What is the SMILES notation for 1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate?
The canonical SMILES for 1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate is CC(C)C[C@@H](C(=O)OC(C)(C)C)C(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate?
The InChIKey is SYTPTZHLCCLIDA-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H40O8/c1-25(2)21-29(30(36)43-34(3,4)5)35(31(37)40-22-26-15-9-6-10-16-26,32(38)41-23-27-17-11-7-12-18-27)33(39)42-24-28-19-13-8-14-20-28/h6-20,25,29H,21-24H2,1-5H3/t29-/m0/s1.
What are the key properties of 1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate?
1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate has a molecular weight of 588.70 g/mol, XLogP of 6.21, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate is sourced from PubChem (CID 151930910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).