(4-acetyl-3-methylphenyl) (1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carboxylate

C15H16O4 — CID 166245595

IUPAC(4-acetyl-3-methylphenyl) (1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(=O)c1ccc(OC(=O)C2[C@H]3COC[C@@H]23)cc1C
InChIInChI=1S/C15H16O4/c1-8-5-10(3-4-11(8)9(2)16)19-15(17)14-12-6-18-7-13(12)14/h3-5,12-14H,6-7H2,1-2H3/t12-,13+,14?
InChIKeyCCPGHXXKAUFYKR-PBWFPOADSA-N
MW260.29 g/mol
LogP2.00
Rot. Bonds3

About (4-acetyl-3-methylphenyl) (1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carboxylate

(4-acetyl-3-methylphenyl) (1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 166245595) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (4-acetyl-3-methylphenyl) (1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Name(4-acetyl-3-methylphenyl) (1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID166245595
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(4-acetyl-3-methylphenyl) (1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(=O)c1ccc(OC(=O)C2[C@H]3COC[C@@H]23)cc1C
InChIInChI=1S/C15H16O4/c1-8-5-10(3-4-11(8)9(2)16)19-15(17)14-12-6-18-7-13(12)14/h3-5,12-14H,6-7H2,1-2H3/t12-,13+,14?
InChIKeyCCPGHXXKAUFYKR-PBWFPOADSA-N
XLogP2.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-4-prop-1-en-2-ylphenyl) acetate
CID 21189087
(4-acetylphenyl) bicyclo[4.1.0]heptane-7-carboxylate
CID 2828212
1-[2-methyl-4-(2-methylpropoxy)phenyl]ethanone
CID 20716286
(3-acetyl-4-acetyloxyphenyl) acetate
CID 12746015
1-[4-(3-bromopropoxy)-2-methylphenyl]ethanone
CID 11777949
2-methyl-4-prop-2-enoyloxybenzoic acid
CID 151032706
1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone
CID 54481190
1-[2-methyl-4-[[4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]ethanone
CID 74225388
1-[4-[[4-[(5-bromofuran-2-yl)methyl]morpholin-2-yl]methoxy]-2-methylphenyl]ethanone
CID 74224273
2-methyl-4-(oxetan-3-yloxy)benzenecarbothioamide
CID 102606351
[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
CID 86176236
2-methyl-4-(oxan-4-ylmethoxy)benzoic acid
CID 81282466

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-3-methylphenyl) (1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of (4-acetyl-3-methylphenyl) (1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carboxylate (CID 166245595) is (4-acetyl-3-methylphenyl) (1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for (4-acetyl-3-methylphenyl) (1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for (4-acetyl-3-methylphenyl) (1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carboxylate is CC(=O)c1ccc(OC(=O)C2[C@H]3COC[C@@H]23)cc1C.
What is the InChIKey of (4-acetyl-3-methylphenyl) (1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is CCPGHXXKAUFYKR-PBWFPOADSA-N. The full InChI is InChI=1S/C15H16O4/c1-8-5-10(3-4-11(8)9(2)16)19-15(17)14-12-6-18-7-13(12)14/h3-5,12-14H,6-7H2,1-2H3/t12-,13+,14?.
What are the key properties of (4-acetyl-3-methylphenyl) (1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carboxylate?
(4-acetyl-3-methylphenyl) (1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-3-methylphenyl) (1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 166245595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).