trimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate

C18H20O6 — CID 10471938

IUPACtrimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate
SMILESCOC(=O)[C@H]1CC=C[C@@H](c2ccccc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H20O6/c1-22-15(19)14-11-7-10-13(12-8-5-4-6-9-12)18(14,16(20)23-2)17(21)24-3/h4-10,13-14H,11H2,1-3H3/t13-,14+/m0/s1
InChIKeyGXMKABWEEQOXJQ-UONOGXRCSA-N
MW332.35 g/mol
LogP1.85
Rot. Bonds4

About trimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate

trimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate (PubChem CID 10471938) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is trimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate
PubChem CID10471938
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Nametrimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate
SMILESCOC(=O)[C@H]1CC=C[C@@H](c2ccccc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H20O6/c1-22-15(19)14-11-7-10-13(12-8-5-4-6-9-12)18(14,16(20)23-2)17(21)24-3/h4-10,13-14H,11H2,1-3H3/t13-,14+/m0/s1
InChIKeyGXMKABWEEQOXJQ-UONOGXRCSA-N
XLogP1.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.85
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (3aS,4S)-1-oxo-4-phenyl-7,7a-dihydro-4H-indene-3a-carboxylate
CID 138975739
trimethyl (3S,5S)-5-phenylpyrrolidine-2,2,3-tricarboxylate
CID 11674165
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248
methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate
CID 11207214
methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate
CID 85085864
methyl 1,4,4,5,6-pentadeuterio-6-methyl-5-phenylcyclohex-2-ene-1-carboxylate
CID 170988116
dimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate
CID 71745981
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
methyl (6aS,7R,10aS)-7-hydroxy-5-methyl-6-oxo-10,10a-dihydro-7H-phenanthridine-6a-carboxylate
CID 101229135
dimethyl (2R,4R)-4-benzyl-1-methyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 101363936
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
dimethyl (6S,7aR)-7,7-dimethyl-6-phenyl-6,7a-dihydro-1H-indene-2,2-dicarboxylate
CID 101455584

Frequently Asked Questions

What is the IUPAC name of trimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate?
The IUPAC name of trimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate (CID 10471938) is trimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate.
What is the SMILES notation for trimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate?
The canonical SMILES for trimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate is COC(=O)[C@H]1CC=C[C@@H](c2ccccc2)C1(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate?
The InChIKey is GXMKABWEEQOXJQ-UONOGXRCSA-N. The full InChI is InChI=1S/C18H20O6/c1-22-15(19)14-11-7-10-13(12-8-5-4-6-9-12)18(14,16(20)23-2)17(21)24-3/h4-10,13-14H,11H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of trimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate?
trimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate has a molecular weight of 332.35 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate is sourced from PubChem (CID 10471938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).