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

C17H21BrO3 — CID 98131304

IUPAC[(1R,3R,4R,6R)-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-/m1/s1
InChIKeySNUNWQLQIUASAH-CTWCOEIASA-N
MW353.26 g/mol
LogP3.79
Rot. Bonds2

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

[(1R,3R,4R,6R)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate (PubChem CID 98131304) has the molecular formula C17H21BrO3 and a molecular weight of 353.26 g/mol. Its IUPAC name is [(1R,3R,4R,6R)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate.

Molecular Properties

Compound Name[(1R,3R,4R,6R)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate
PubChem CID98131304
Molecular FormulaC17H21BrO3
Molecular Weight353.26 g/mol
Exact Mass352.07
IUPAC Name[(1R,3R,4R,6R)-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-/m1/s1
InChIKeySNUNWQLQIUASAH-CTWCOEIASA-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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,6R)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate?
The IUPAC name of [(1R,3R,4R,6R)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate (CID 98131304) is [(1R,3R,4R,6R)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate.
What is the SMILES notation for [(1R,3R,4R,6R)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate?
The canonical SMILES for [(1R,3R,4R,6R)-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 [(1R,3R,4R,6R)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate?
The InChIKey is SNUNWQLQIUASAH-CTWCOEIASA-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-/m1/s1.
What are the key properties of [(1R,3R,4R,6R)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate?
[(1R,3R,4R,6R)-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 [(1R,3R,4R,6R)-4-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 2-bromobenzoate is sourced from PubChem (CID 98131304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).