[(1S,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate

C17H21BrO3 — CID 98131303

IUPAC[(1S,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate
SMILESCC1(C)[C@H]2C[C@@H](OC(=O)c3ccccc3Br)[C@](C)(O)C[C@@H]21
InChIInChI=1S/C17H21BrO3/c1-16(2)11-8-14(17(3,20)9-12(11)16)21-15(19)10-6-4-5-7-13(10)18/h4-7,11-12,14,20H,8-9H2,1-3H3/t11-,12-,14+,17+/m0/s1
InChIKeySNUNWQLQIUASAH-NOSGZIGASA-N
MW353.26 g/mol
LogP3.79
Rot. Bonds2

About [(1S,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate

[(1S,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate (PubChem CID 98131303) has the molecular formula C17H21BrO3 and a molecular weight of 353.26 g/mol. Its IUPAC name is [(1S,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate.

Molecular Properties

Compound Name[(1S,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate
PubChem CID98131303
Molecular FormulaC17H21BrO3
Molecular Weight353.26 g/mol
Exact Mass352.07
IUPAC Name[(1S,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate
SMILESCC1(C)[C@H]2C[C@@H](OC(=O)c3ccccc3Br)[C@](C)(O)C[C@@H]21
InChIInChI=1S/C17H21BrO3/c1-16(2)11-8-14(17(3,20)9-12(11)16)21-15(19)10-6-4-5-7-13(10)18/h4-7,11-12,14,20H,8-9H2,1-3H3/t11-,12-,14+,17+/m0/s1
InChIKeySNUNWQLQIUASAH-NOSGZIGASA-N
XLogP3.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate with MolForge

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Related Compounds

[(1R,3R,4R,6R)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate
CID 98131304
[(1R,3R,4S,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-methylbenzoate
CID 129437617
(4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl) 3,5-dinitrobenzoate
CID 4259349
[(3R,4R)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 3,5-dinitrobenzoate
CID 45033559
[(1R,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] (2S)-2-fluoro-2-(3-fluoro-4-phenylphenyl)propanoate
CID 11475507
1-adamantylmethyl 2-bromobenzoate
CID 585244
(1-methylpiperidin-3-yl) 2-bromobenzoate
CID 4991215
[(3aS,4R,5S,6R,7S,7aR)-5,6,7-tris[(2-bromobenzoyl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 2-bromobenzoate
CID 145437280
methyl (4aS,5S,6S,7R,7aS)-5-(2-bromobenzoyl)oxy-6,7-dihydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 59869253
(1',1'-dichloro-7,7-dimethylspiro[bicyclo[4.1.0]heptane-4,2'-cyclopropane]-3-yl) 2-phenoxyacetate
CID 56694906
[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] 2-bromobenzoate
CID 7740346
trans-dimethyl (3S,4S)-3-(2-bromobenzoyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 135067718

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate?
The IUPAC name of [(1S,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate (CID 98131303) is [(1S,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate.
What is the SMILES notation for [(1S,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate?
The canonical SMILES for [(1S,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate is CC1(C)[C@H]2C[C@@H](OC(=O)c3ccccc3Br)[C@](C)(O)C[C@@H]21.
What is the InChIKey of [(1S,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate?
The InChIKey is SNUNWQLQIUASAH-NOSGZIGASA-N. The full InChI is InChI=1S/C17H21BrO3/c1-16(2)11-8-14(17(3,20)9-12(11)16)21-15(19)10-6-4-5-7-13(10)18/h4-7,11-12,14,20H,8-9H2,1-3H3/t11-,12-,14+,17+/m0/s1.
What are the key properties of [(1S,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate?
[(1S,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate has a molecular weight of 353.26 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R,6S)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate is sourced from PubChem (CID 98131303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).