6-O-ethyl 2-O,5-O-dimethyl 8-methyl-3,4-diphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate

C28H28O6 — CID 100990354

IUPAC6-O-ethyl 2-O,5-O-dimethyl 8-methyl-3,4-diphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate
SMILESCCOC(=O)C1C2C3C(C)C1(C(=O)OC)C(c1ccccc1)=C(c1ccccc1)C32C(=O)OC
InChIInChI=1S/C28H28O6/c1-5-34-24(29)23-22-19-16(2)27(23,25(30)32-3)20(17-12-8-6-9-13-17)21(18-14-10-7-11-15-18)28(19,22)26(31)33-4/h6-16,19,22-23H,5H2,1-4H3
InChIKeyFVYMHMFWKGNSHU-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.00
Rot. Bonds6

About 6-O-ethyl 2-O,5-O-dimethyl 8-methyl-3,4-diphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate

6-O-ethyl 2-O,5-O-dimethyl 8-methyl-3,4-diphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate (PubChem CID 100990354) has the molecular formula C28H28O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is 6-O-ethyl 2-O,5-O-dimethyl 8-methyl-3,4-diphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate.

Molecular Properties

Compound Name6-O-ethyl 2-O,5-O-dimethyl 8-methyl-3,4-diphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate
PubChem CID100990354
Molecular FormulaC28H28O6
Molecular Weight460.53 g/mol
Exact Mass460.19
IUPAC Name6-O-ethyl 2-O,5-O-dimethyl 8-methyl-3,4-diphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate
SMILESCCOC(=O)C1C2C3C(C)C1(C(=O)OC)C(c1ccccc1)=C(c1ccccc1)C32C(=O)OC
InChIInChI=1S/C28H28O6/c1-5-34-24(29)23-22-19-16(2)27(23,25(30)32-3)20(17-12-8-6-9-13-17)21(18-14-10-7-11-15-18)28(19,22)26(31)33-4/h6-16,19,22-23H,5H2,1-4H3
InChIKeyFVYMHMFWKGNSHU-UHFFFAOYSA-N
XLogP4.00
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 6-O-ethyl 2-O,5-O-dimethyl 8-methyl-3,4-diphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-O-ethyl 2-O,5-O-dimethyl (1S,2S,5R,6R,7S,8R)-3,4,8-triphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate
CID 11800166
3-O,4-O-diethyl 2-O-methyl (2R,3S,4S)-2,5-diphenyl-3,4-dihydropyrrole-2,3,4-tricarboxylate
CID 101355084
7-O-ethyl 2-O,3a-O-dimethyl (3aS,4S,7R,7aS)-4-methyl-1,7a-diphenyl-4,7-dihydro-3H-indene-2,3a,7-tricarboxylate
CID 100990360
tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate
CID 101226398
diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 92844906
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
ethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate
CID 91741060
2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate
CID 11845724
ethyl 3-phenyl-2H-azirine-2-carboxylate
CID 570795
cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
CID 90361588
cis-ethyl (1R,2S)-2-carbamoyl-2-phenylcyclopropane-1-carboxylate
CID 121371274
trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate
CID 23262710

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 2-O,5-O-dimethyl 8-methyl-3,4-diphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate?
The IUPAC name of 6-O-ethyl 2-O,5-O-dimethyl 8-methyl-3,4-diphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate (CID 100990354) is 6-O-ethyl 2-O,5-O-dimethyl 8-methyl-3,4-diphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate.
What is the SMILES notation for 6-O-ethyl 2-O,5-O-dimethyl 8-methyl-3,4-diphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate?
The canonical SMILES for 6-O-ethyl 2-O,5-O-dimethyl 8-methyl-3,4-diphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate is CCOC(=O)C1C2C3C(C)C1(C(=O)OC)C(c1ccccc1)=C(c1ccccc1)C32C(=O)OC.
What is the InChIKey of 6-O-ethyl 2-O,5-O-dimethyl 8-methyl-3,4-diphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate?
The InChIKey is FVYMHMFWKGNSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O6/c1-5-34-24(29)23-22-19-16(2)27(23,25(30)32-3)20(17-12-8-6-9-13-17)21(18-14-10-7-11-15-18)28(19,22)26(31)33-4/h6-16,19,22-23H,5H2,1-4H3.
What are the key properties of 6-O-ethyl 2-O,5-O-dimethyl 8-methyl-3,4-diphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate?
6-O-ethyl 2-O,5-O-dimethyl 8-methyl-3,4-diphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate has a molecular weight of 460.53 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 2-O,5-O-dimethyl 8-methyl-3,4-diphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate is sourced from PubChem (CID 100990354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).