[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate

C19H24O4 — CID 162999671

IUPAC[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate
SMILESCC(=O)Oc1ccc(C(=O)O[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)cc1
InChIInChI=1S/C19H24O4/c1-12(20)22-15-7-5-13(6-8-15)17(21)23-16-11-14-9-10-19(16,4)18(14,2)3/h5-8,14,16H,9-11H2,1-4H3/t14-,16-,19+/m1/s1
InChIKeyUGDUVCVZRMRJRH-OGWOLHLISA-N
MW316.40 g/mol
LogP3.98
Rot. Bonds3

About [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate

[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate (PubChem CID 162999671) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate.

Molecular Properties

Compound Name[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate
PubChem CID162999671
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate
SMILESCC(=O)Oc1ccc(C(=O)O[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)cc1
InChIInChI=1S/C19H24O4/c1-12(20)22-15-7-5-13(6-8-15)17(21)23-16-11-14-9-10-19(16,4)18(14,2)3/h5-8,14,16H,9-11H2,1-4H3/t14-,16-,19+/m1/s1
InChIKeyUGDUVCVZRMRJRH-OGWOLHLISA-N
XLogP3.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate with MolForge

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Related Compounds

[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(fluoromethyl)benzoate
CID 140866808
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[hydroxy(oxido)amino]benzoate
CID 163144860
[4-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl] 4-oct-1-ynylbenzoate
CID 102302192
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 6-oxopyran-3-carboxylate
CID 112722759
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxy-3-methoxybenzoate
CID 16760109
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(carbamoylamino)methyl]benzoate
CID 75524889
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoate
CID 101341870
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) pyridine-3-carboxylate
CID 13140543
ethene;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 134330267

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate?
The IUPAC name of [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate (CID 162999671) is [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate.
What is the SMILES notation for [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate?
The canonical SMILES for [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate is CC(=O)Oc1ccc(C(=O)O[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)cc1.
What is the InChIKey of [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate?
The InChIKey is UGDUVCVZRMRJRH-OGWOLHLISA-N. The full InChI is InChI=1S/C19H24O4/c1-12(20)22-15-7-5-13(6-8-15)17(21)23-16-11-14-9-10-19(16,4)18(14,2)3/h5-8,14,16H,9-11H2,1-4H3/t14-,16-,19+/m1/s1.
What are the key properties of [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate?
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate has a molecular weight of 316.40 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate is sourced from PubChem (CID 162999671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).