8-Isopropyl-2,2,4,4-tetramethyl-chroman-6-carboxylic acid 4-(2-benzyloxycarbonyl-vinyl)-phenyl ester

HCID 69073732

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)c1cc(C(=O)Oc2ccc(C=CC(=O)OCc3ccccc3)cc2)cc2c1OC(C)(C)CC2(C)C
InChIKey: PPZNXPCPRMYZMG-UHFFFAOYSA-N
Molecular formula: C33H36O5
Average molar mass: 512.6 g/mol
Monoisotopic mass: 512.25627424

Names & identifiers

Preferred name: 8-Isopropyl-2,2,4,4-tetramethyl-chroman-6-carboxylic acid 4-(2-benzyloxycarbonyl-vinyl)-phenyl ester
IUPAC: [4-(3-oxo-3-phenylmethoxyprop-1-enyl)phenyl] 2,2,4,4-tetramethyl-8-propan-2-yl-3H-chromene-6-carboxylate

Names & synonyms

SCHEMBL4511822PPZNXPCPRMYZMG-UHFFFAOYSA-N8-isopropyl-2,2,4,4-tetramethyl-chroman-6-carboxylic acid 4 (2-benzyloxycarbonyl-vinyl)-phenyl ester8-Isopropyl-2,2,4,4-tetramethyl-chroman-6-carboxylic acid 4-(2-benzyloxycarbonyl-vinyl)-phenyl ester

Database identifiers

PubChem CID: 69073732

Properties

Computed structural properties

XLogP: 8.1
Topological polar surface area: 61.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 9
Heavy atoms: 38
Formal charge: 0
Complexity: 828

Related reactions

9 records

New reaction record

HRID 806859As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 1146193As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1231720As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1765741As productuspto-grants-2007_06

HRID 1765742As reactantuspto-grants-2007_06

HRID 1869872As productuspto-grants-2009_12

HRID 1869873As reactantuspto-grants-2009_12

HRID 2377352As productuspto-grants-2008_12

Compound notes

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