1-O,1-O'-diethyl 2-O,3-O,4-O,5-O,6-O,7-O-hexamethyl cyclohepta-3,5-diene-1,1,2,3,4,5,6,7-octacarboxylate

C25H30O16 — CID 4200594

IUPAC1-O,1-O'-diethyl 2-O,3-O,4-O,5-O,6-O,7-O-hexamethyl cyclohepta-3,5-diene-1,1,2,3,4,5,6,7-octacarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C25H30O16/c1-9-40-23(32)25(24(33)41-10-2)15(21(30)38-7)13(19(28)36-5)11(17(26)34-3)12(18(27)35-4)14(20(29)37-6)16(25)22(31)39-8/h15-16H,9-10H2,1-8H3
InChIKeyBRQPSKTURMIRNZ-UHFFFAOYSA-N
MW586.50 g/mol
LogP-1.02
Rot. Bonds10

About 1-O,1-O'-diethyl 2-O,3-O,4-O,5-O,6-O,7-O-hexamethyl cyclohepta-3,5-diene-1,1,2,3,4,5,6,7-octacarboxylate

1-O,1-O'-diethyl 2-O,3-O,4-O,5-O,6-O,7-O-hexamethyl cyclohepta-3,5-diene-1,1,2,3,4,5,6,7-octacarboxylate (PubChem CID 4200594) has the molecular formula C25H30O16 and a molecular weight of 586.50 g/mol. Its IUPAC name is 1-O,1-O'-diethyl 2-O,3-O,4-O,5-O,6-O,7-O-hexamethyl cyclohepta-3,5-diene-1,1,2,3,4,5,6,7-octacarboxylate.

Molecular Properties

Compound Name1-O,1-O'-diethyl 2-O,3-O,4-O,5-O,6-O,7-O-hexamethyl cyclohepta-3,5-diene-1,1,2,3,4,5,6,7-octacarboxylate
PubChem CID4200594
Molecular FormulaC25H30O16
Molecular Weight586.50 g/mol
Exact Mass586.15
IUPAC Name1-O,1-O'-diethyl 2-O,3-O,4-O,5-O,6-O,7-O-hexamethyl cyclohepta-3,5-diene-1,1,2,3,4,5,6,7-octacarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C25H30O16/c1-9-40-23(32)25(24(33)41-10-2)15(21(30)38-7)13(19(28)36-5)11(17(26)34-3)12(18(27)35-4)14(20(29)37-6)16(25)22(31)39-8/h15-16H,9-10H2,1-8H3
InChIKeyBRQPSKTURMIRNZ-UHFFFAOYSA-N
XLogP-1.02
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.50
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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'-diethyl 2-O,3-O,4-O,5-O,6-O,7-O-hexamethyl cyclohepta-3,5-diene-1,1,2,3,4,5,6,7-octacarboxylate 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

3-O,6-O-diethyl 1-O,4-O-dimethyl 2-hydroxy-3a,5,6a-trimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate
CID 54707719
cis-1-O-ethyl 2-O-methyl (1R,2R)-1-butylcyclopropane-1,2-dicarboxylate
CID 10966254
3-O-ethyl 5-O-methyl (3S,4R)-4,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 10635830
methyl 3-[(ethoxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate
CID 57114948
cis-1-O-ethyl 2-O-methyl (1S,2R)-1-[(1E,3E)-penta-1,3-dienyl]cyclopropane-1,2-dicarboxylate
CID 11014326
5-O-ethyl 3-O-methyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10246125
2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate
CID 11845724
ethyl 2-hydroxy-1-methoxycyclopropane-1-carboxylate
CID 123166470
1-O-ethyl 3-O-methyl 2-methyl-5-oxocyclopentene-1,3-dicarboxylate
CID 131858485
methyl (3S,4R)-4-(ethoxycarbonylamino)-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 2217065
trans-diethyl (2R,3R)-2-formyl-3-methylcyclopropane-1,1-dicarboxylate
CID 15564239
ethyl 1-amino-2,3-dimethylcyclobutane-1-carboxylate
CID 130703819

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O'-diethyl 2-O,3-O,4-O,5-O,6-O,7-O-hexamethyl cyclohepta-3,5-diene-1,1,2,3,4,5,6,7-octacarboxylate?
The IUPAC name of 1-O,1-O'-diethyl 2-O,3-O,4-O,5-O,6-O,7-O-hexamethyl cyclohepta-3,5-diene-1,1,2,3,4,5,6,7-octacarboxylate (CID 4200594) is 1-O,1-O'-diethyl 2-O,3-O,4-O,5-O,6-O,7-O-hexamethyl cyclohepta-3,5-diene-1,1,2,3,4,5,6,7-octacarboxylate.
What is the SMILES notation for 1-O,1-O'-diethyl 2-O,3-O,4-O,5-O,6-O,7-O-hexamethyl cyclohepta-3,5-diene-1,1,2,3,4,5,6,7-octacarboxylate?
The canonical SMILES for 1-O,1-O'-diethyl 2-O,3-O,4-O,5-O,6-O,7-O-hexamethyl cyclohepta-3,5-diene-1,1,2,3,4,5,6,7-octacarboxylate is CCOC(=O)C1(C(=O)OCC)C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C1C(=O)OC.
What is the InChIKey of 1-O,1-O'-diethyl 2-O,3-O,4-O,5-O,6-O,7-O-hexamethyl cyclohepta-3,5-diene-1,1,2,3,4,5,6,7-octacarboxylate?
The InChIKey is BRQPSKTURMIRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O16/c1-9-40-23(32)25(24(33)41-10-2)15(21(30)38-7)13(19(28)36-5)11(17(26)34-3)12(18(27)35-4)14(20(29)37-6)16(25)22(31)39-8/h15-16H,9-10H2,1-8H3.
What are the key properties of 1-O,1-O'-diethyl 2-O,3-O,4-O,5-O,6-O,7-O-hexamethyl cyclohepta-3,5-diene-1,1,2,3,4,5,6,7-octacarboxylate?
1-O,1-O'-diethyl 2-O,3-O,4-O,5-O,6-O,7-O-hexamethyl cyclohepta-3,5-diene-1,1,2,3,4,5,6,7-octacarboxylate has a molecular weight of 586.50 g/mol, XLogP of -1.02, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O'-diethyl 2-O,3-O,4-O,5-O,6-O,7-O-hexamethyl cyclohepta-3,5-diene-1,1,2,3,4,5,6,7-octacarboxylate is sourced from PubChem (CID 4200594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).