1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate

C24H28O6 — CID 11315892

IUPAC1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
SMILESCC(C)(C)OC(=O)CCC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H28O6/c1-24(2,3)30-21(25)15-14-20(22(26)28-16-18-10-6-4-7-11-18)23(27)29-17-19-12-8-5-9-13-19/h4-13,20H,14-17H2,1-3H3
InChIKeyXRHFAWXGRPODRR-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.21
Rot. Bonds9

About 1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate

1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate (PubChem CID 11315892) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is 1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
PubChem CID11315892
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
SMILESCC(C)(C)OC(=O)CCC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H28O6/c1-24(2,3)30-21(25)15-14-20(22(26)28-16-18-10-6-4-7-11-18)23(27)29-17-19-12-8-5-9-13-19/h4-13,20H,14-17H2,1-3H3
InChIKeyXRHFAWXGRPODRR-UHFFFAOYSA-N
XLogP4.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate 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

1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788
1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
CID 101179268
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid
CID 174442636
1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate
CID 175166959
2,3-diamino-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-phenylmethoxycarbonylhexanoic acid
CID 174424737
tert-butyl 5-hydroxy-4-(phenylmethoxycarbonylamino)pentanoate
CID 23434416
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate?
The IUPAC name of 1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate (CID 11315892) is 1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate.
What is the SMILES notation for 1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate?
The canonical SMILES for 1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate is CC(C)(C)OC(=O)CCC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate?
The InChIKey is XRHFAWXGRPODRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6/c1-24(2,3)30-21(25)15-14-20(22(26)28-16-18-10-6-4-7-11-18)23(27)29-17-19-12-8-5-9-13-19/h4-13,20H,14-17H2,1-3H3.
What are the key properties of 1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate?
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate has a molecular weight of 412.48 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate is sourced from PubChem (CID 11315892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).