[(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-acetyloxy-3-methylbut-2-enoate

C17H22O5 — CID 163034839

IUPAC[(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-acetyloxy-3-methylbut-2-enoate
SMILESCC(=O)OC/C(C)=C/C(=O)O[C@@H]1C(C)=CC=C(C=O)C1(C)C
InChIInChI=1S/C17H22O5/c1-11(10-21-13(3)19)8-15(20)22-16-12(2)6-7-14(9-18)17(16,4)5/h6-9,16H,10H2,1-5H3/b11-8+/t16-/m1/s1
InChIKeyUGWAKJANSZEVRT-YCABEKBOSA-N
MW306.36 g/mol
LogP2.52
Rot. Bonds5

About [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-acetyloxy-3-methylbut-2-enoate

[(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-acetyloxy-3-methylbut-2-enoate (PubChem CID 163034839) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-acetyloxy-3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-acetyloxy-3-methylbut-2-enoate
PubChem CID163034839
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name[(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-acetyloxy-3-methylbut-2-enoate
SMILESCC(=O)OC/C(C)=C/C(=O)O[C@@H]1C(C)=CC=C(C=O)C1(C)C
InChIInChI=1S/C17H22O5/c1-11(10-21-13(3)19)8-15(20)22-16-12(2)6-7-14(9-18)17(16,4)5/h6-9,16H,10H2,1-5H3/b11-8+/t16-/m1/s1
InChIKeyUGWAKJANSZEVRT-YCABEKBOSA-N
XLogP2.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-acetyloxy-3-methylbut-2-enoate 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

1,3-Cyclohexadiene-1-carboxylic acid, 4,6,6-trimethyl-, ethyl ester
CID 68524240
(5R)-5-methoxy-4,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde
CID 162847541
[(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-hydroxy-3-methylbut-2-enoate
CID 163030072
(5-Formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl) 4-acetyloxy-3-methylbut-2-enoate
CID 163034838
Dimethyl 8-tert-butyl-10-formyl-5,6-dimethylheptalene-1,2-dicarboxylate
CID 10937820
ethyl (2Z)-2-(4,5,6,6-tetraethyl-2-oxopyran-3-ylidene)acetate
CID 101543547
(5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl) (E)-4-hydroxy-3-methylbut-2-enoate
CID 23899972
[(1S)-5-formyl-4,6,6-trimethylcyclohexa-2,4-dien-1-yl] (Z)-2-methylbut-2-enoate
CID 10729220
[(1S)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (Z)-2-methylbut-2-enoate
CID 10800571
Dimethyl 2-formyl-4,10,11-trimethyltricyclo[6.2.2.01,5]dodeca-2,4,6,9,11-pentaene-6,7-dicarboxylate
CID 21587188
[(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] 2-(acetyloxymethyl)but-2-enoate
CID 162881232
[(1Z)-1-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)butan-2-yl] acetate
CID 19982715

Frequently Asked Questions

What is the IUPAC name of [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-acetyloxy-3-methylbut-2-enoate?
The IUPAC name of [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-acetyloxy-3-methylbut-2-enoate (CID 163034839) is [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-acetyloxy-3-methylbut-2-enoate.
What is the SMILES notation for [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-acetyloxy-3-methylbut-2-enoate?
The canonical SMILES for [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-acetyloxy-3-methylbut-2-enoate is CC(=O)OC/C(C)=C/C(=O)O[C@@H]1C(C)=CC=C(C=O)C1(C)C.
What is the InChIKey of [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-acetyloxy-3-methylbut-2-enoate?
The InChIKey is UGWAKJANSZEVRT-YCABEKBOSA-N. The full InChI is InChI=1S/C17H22O5/c1-11(10-21-13(3)19)8-15(20)22-16-12(2)6-7-14(9-18)17(16,4)5/h6-9,16H,10H2,1-5H3/b11-8+/t16-/m1/s1.
What are the key properties of [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-acetyloxy-3-methylbut-2-enoate?
[(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-acetyloxy-3-methylbut-2-enoate has a molecular weight of 306.36 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-5-formyl-2,6,6-trimethylcyclohexa-2,4-dien-1-yl] (E)-4-acetyloxy-3-methylbut-2-enoate is sourced from PubChem (CID 163034839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).