1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate

C21H22O6 — CID 130210104

IUPAC1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)CC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H22O6/c1-2-25-19(22)13-18(20(23)26-14-16-9-5-3-6-10-16)21(24)27-15-17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3
InChIKeyDVDQZFSPODZNGU-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.04
Rot. Bonds9

About 1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate

1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate (PubChem CID 130210104) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is 1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
PubChem CID130210104
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
SMILESCCOC(=O)CC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H22O6/c1-2-25-19(22)13-18(20(23)26-14-16-9-5-3-6-10-16)21(24)27-15-17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3
InChIKeyDVDQZFSPODZNGU-UHFFFAOYSA-N
XLogP3.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.04
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 2-O-ethyl ethane-1,1,2-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,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
CID 101179268
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
diethyl 3-phenylmethoxypentanedioate
CID 73212048
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate
CID 70677212
benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol
CID 159024210
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
benzyl 3,4-dimethylhexanoate
CID 123356915
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate?
The IUPAC name of 1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate (CID 130210104) is 1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate.
What is the SMILES notation for 1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate?
The canonical SMILES for 1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate is CCOC(=O)CC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate?
The InChIKey is DVDQZFSPODZNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-2-25-19(22)13-18(20(23)26-14-16-9-5-3-6-10-16)21(24)27-15-17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3.
What are the key properties of 1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate?
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate has a molecular weight of 370.40 g/mol, XLogP of 3.04, 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 2-O-ethyl ethane-1,1,2-tricarboxylate is sourced from PubChem (CID 130210104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).