[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2-bromo-4-hydroxy-5-methoxyphenyl)propanoate

C20H27BrO4 — CID 155630650

IUPAC[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2-bromo-4-hydroxy-5-methoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)O[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)c(Br)cc1O
InChIInChI=1S/C20H27BrO4/c1-19(2)13-7-8-20(19,3)17(10-13)25-18(23)6-5-12-9-16(24-4)15(22)11-14(12)21/h9,11,13,17,22H,5-8,10H2,1-4H3/t13-,17+,20+/m1/s1
InChIKeySWJZNRKCNZIMAH-VOWSPCBNSA-N
MW411.34 g/mol
LogP4.85
Rot. Bonds5

About [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2-bromo-4-hydroxy-5-methoxyphenyl)propanoate

[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2-bromo-4-hydroxy-5-methoxyphenyl)propanoate (PubChem CID 155630650) has the molecular formula C20H27BrO4 and a molecular weight of 411.34 g/mol. Its IUPAC name is [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2-bromo-4-hydroxy-5-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2-bromo-4-hydroxy-5-methoxyphenyl)propanoate
PubChem CID155630650
Molecular FormulaC20H27BrO4
Molecular Weight411.34 g/mol
Exact Mass410.11
IUPAC Name[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2-bromo-4-hydroxy-5-methoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)O[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)c(Br)cc1O
InChIInChI=1S/C20H27BrO4/c1-19(2)13-7-8-20(19,3)17(10-13)25-18(23)6-5-12-9-16(24-4)15(22)11-14(12)21/h9,11,13,17,22H,5-8,10H2,1-4H3/t13-,17+,20+/m1/s1
InChIKeySWJZNRKCNZIMAH-VOWSPCBNSA-N
XLogP4.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2-bromo-4-hydroxy-5-methoxyphenyl)propanoate?
The IUPAC name of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2-bromo-4-hydroxy-5-methoxyphenyl)propanoate (CID 155630650) is [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2-bromo-4-hydroxy-5-methoxyphenyl)propanoate.
What is the SMILES notation for [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2-bromo-4-hydroxy-5-methoxyphenyl)propanoate?
The canonical SMILES for [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2-bromo-4-hydroxy-5-methoxyphenyl)propanoate is COc1cc(CCC(=O)O[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)c(Br)cc1O.
What is the InChIKey of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2-bromo-4-hydroxy-5-methoxyphenyl)propanoate?
The InChIKey is SWJZNRKCNZIMAH-VOWSPCBNSA-N. The full InChI is InChI=1S/C20H27BrO4/c1-19(2)13-7-8-20(19,3)17(10-13)25-18(23)6-5-12-9-16(24-4)15(22)11-14(12)21/h9,11,13,17,22H,5-8,10H2,1-4H3/t13-,17+,20+/m1/s1.
What are the key properties of [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2-bromo-4-hydroxy-5-methoxyphenyl)propanoate?
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2-bromo-4-hydroxy-5-methoxyphenyl)propanoate has a molecular weight of 411.34 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(2-bromo-4-hydroxy-5-methoxyphenyl)propanoate is sourced from PubChem (CID 155630650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).