(4-methylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C17H20O4 — CID 4861582

IUPAC(4-methylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1ccc(OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1
InChIInChI=1S/C17H20O4/c1-11-5-7-12(8-6-11)20-14(19)17-10-9-16(4,13(18)21-17)15(17,2)3/h5-8H,9-10H2,1-4H3
InChIKeyIDSBWIAPKJGQOW-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.02
Rot. Bonds2

About (4-methylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

(4-methylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 4861582) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (4-methylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID4861582
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(4-methylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1ccc(OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1
InChIInChI=1S/C17H20O4/c1-11-5-7-12(8-6-11)20-14(19)17-10-9-16(4,13(18)21-17)15(17,2)3/h5-8H,9-10H2,1-4H3
InChIKeyIDSBWIAPKJGQOW-UHFFFAOYSA-N
XLogP3.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-methylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate 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

(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 46906440
3,5-Dimethylphenyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 2978619
4-(Methoxycarbonyl)phenyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 2984645
[(1S)-1-(4-methyl-2-oxo-7-propan-2-yloxychromen-8-yl)ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 46906416
(7-methoxy-4-methyl-2-oxochromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 46906441
(7-ethoxy-4-methyl-2-oxochromen-8-yl)methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 46906442
[7-(2-methoxy-2-oxoethoxy)-4-methyl-2-oxochromen-8-yl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 46906443
(7-Isopropoxy-4-methyl-2-oxo-chromen-8-yl)methyl 1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carboxylate
CID 46871654
5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 11058559
[4-(3-fluoro-4-hexylphenyl)phenyl] (2S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate
CID 59978304
[4-(3-fluoro-4-hexylphenyl)phenyl] (2S,4S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate
CID 91279850
[11-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 11342419

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (4-methylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 4861582) is (4-methylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (4-methylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (4-methylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is Cc1ccc(OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1.
What is the InChIKey of (4-methylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is IDSBWIAPKJGQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-11-5-7-12(8-6-11)20-14(19)17-10-9-16(4,13(18)21-17)15(17,2)3/h5-8H,9-10H2,1-4H3.
What are the key properties of (4-methylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
(4-methylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 4861582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).