1-O-benzhydryl 3-O-tert-butyl (2R)-2-benzyl-2-phenylpropanedioate

C33H32O4 — CID 53242601

IUPAC1-O-benzhydryl 3-O-tert-butyl (2R)-2-benzyl-2-phenylpropanedioate
SMILESCC(C)(C)OC(=O)[C@@](Cc1ccccc1)(C(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H32O4/c1-32(2,3)37-31(35)33(28-22-14-7-15-23-28,24-25-16-8-4-9-17-25)30(34)36-29(26-18-10-5-11-19-26)27-20-12-6-13-21-27/h4-23,29H,24H2,1-3H3/t33-/m1/s1
InChIKeyPHZXZWZPOAHSJM-MGBGTMOVSA-N
MW492.62 g/mol
LogP6.84
Rot. Bonds8

About 1-O-benzhydryl 3-O-tert-butyl (2R)-2-benzyl-2-phenylpropanedioate

1-O-benzhydryl 3-O-tert-butyl (2R)-2-benzyl-2-phenylpropanedioate (PubChem CID 53242601) has the molecular formula C33H32O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 1-O-benzhydryl 3-O-tert-butyl (2R)-2-benzyl-2-phenylpropanedioate.

Molecular Properties

Compound Name1-O-benzhydryl 3-O-tert-butyl (2R)-2-benzyl-2-phenylpropanedioate
PubChem CID53242601
Molecular FormulaC33H32O4
Molecular Weight492.62 g/mol
Exact Mass492.23
IUPAC Name1-O-benzhydryl 3-O-tert-butyl (2R)-2-benzyl-2-phenylpropanedioate
SMILESCC(C)(C)OC(=O)[C@@](Cc1ccccc1)(C(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H32O4/c1-32(2,3)37-31(35)33(28-22-14-7-15-23-28,24-25-16-8-4-9-17-25)30(34)36-29(26-18-10-5-11-19-26)27-20-12-6-13-21-27/h4-23,29H,24H2,1-3H3/t33-/m1/s1
InChIKeyPHZXZWZPOAHSJM-MGBGTMOVSA-N
XLogP6.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-benzhydryl 3-O-tert-butyl (2R)-2-benzyl-2-phenylpropanedioate with MolForge

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

Launch Full Analysis

Related Compounds

benzhydryl 2,2,2-triphenylacetate
CID 126186590
tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
CID 158149766
1-O-benzhydryl 3-O-tert-butyl propanedioate
CID 71746700
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
tert-butyl 2-benzyl-2-methyl-3-oxobutanoate
CID 102300490
propan-2-yl 2-hydroxy-2,3-diphenylpropanoate
CID 68875154
dipropan-2-yl 2-ethyl-2-phenylpropanedioate
CID 118088427
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
tert-butyl (2S,3S)-2-benzyl-2-cyano-3-phenylpent-4-enoate
CID 138968793
3-O-tert-butyl 1-O-methyl (2S)-2-benzyl-2-fluoropropanedioate
CID 101455411
3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate
CID 25265203
[1-[(E)-[1-(2,2-dimethylpropanoyloxy)-1,2-diphenylethyl]diazenyl]-1,2-diphenylethyl] 2,2-dimethylpropanoate
CID 134984846

Frequently Asked Questions

What is the IUPAC name of 1-O-benzhydryl 3-O-tert-butyl (2R)-2-benzyl-2-phenylpropanedioate?
The IUPAC name of 1-O-benzhydryl 3-O-tert-butyl (2R)-2-benzyl-2-phenylpropanedioate (CID 53242601) is 1-O-benzhydryl 3-O-tert-butyl (2R)-2-benzyl-2-phenylpropanedioate.
What is the SMILES notation for 1-O-benzhydryl 3-O-tert-butyl (2R)-2-benzyl-2-phenylpropanedioate?
The canonical SMILES for 1-O-benzhydryl 3-O-tert-butyl (2R)-2-benzyl-2-phenylpropanedioate is CC(C)(C)OC(=O)[C@@](Cc1ccccc1)(C(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-O-benzhydryl 3-O-tert-butyl (2R)-2-benzyl-2-phenylpropanedioate?
The InChIKey is PHZXZWZPOAHSJM-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H32O4/c1-32(2,3)37-31(35)33(28-22-14-7-15-23-28,24-25-16-8-4-9-17-25)30(34)36-29(26-18-10-5-11-19-26)27-20-12-6-13-21-27/h4-23,29H,24H2,1-3H3/t33-/m1/s1.
What are the key properties of 1-O-benzhydryl 3-O-tert-butyl (2R)-2-benzyl-2-phenylpropanedioate?
1-O-benzhydryl 3-O-tert-butyl (2R)-2-benzyl-2-phenylpropanedioate has a molecular weight of 492.62 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzhydryl 3-O-tert-butyl (2R)-2-benzyl-2-phenylpropanedioate is sourced from PubChem (CID 53242601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).