(3aS,8bS)-5-bromo-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid

C14H15BrO3 — CID 118096775

IUPAC(3aS,8bS)-5-bromo-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2c(c1Br)O[C@@]1(C)CCC[C@@H]21
InChIInChI=1S/C14H15BrO3/c1-7-8(13(16)17)6-9-10-4-3-5-14(10,2)18-12(9)11(7)15/h6,10H,3-5H2,1-2H3,(H,16,17)/t10-,14-/m0/s1
InChIKeyMGUGYIAGWKBKRD-HZMBPMFUSA-N
MW311.18 g/mol
LogP3.87
Rot. Bonds1

About (3aS,8bS)-5-bromo-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid

(3aS,8bS)-5-bromo-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid (PubChem CID 118096775) has the molecular formula C14H15BrO3 and a molecular weight of 311.18 g/mol. Its IUPAC name is (3aS,8bS)-5-bromo-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name(3aS,8bS)-5-bromo-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid
PubChem CID118096775
Molecular FormulaC14H15BrO3
Molecular Weight311.18 g/mol
Exact Mass310.02
IUPAC Name(3aS,8bS)-5-bromo-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2c(c1Br)O[C@@]1(C)CCC[C@@H]21
InChIInChI=1S/C14H15BrO3/c1-7-8(13(16)17)6-9-10-4-3-5-14(10,2)18-12(9)11(7)15/h6,10H,3-5H2,1-2H3,(H,16,17)/t10-,14-/m0/s1
InChIKeyMGUGYIAGWKBKRD-HZMBPMFUSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,8bS)-5-bromo-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid with MolForge

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Related Compounds

(3aR,8bR)-5-bromo-3a-methyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid
CID 118096814
3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxamide
CID 118096817
5-[(2,2-dimethylcyclopentanecarbonyl)amino]-2,3-dimethylbenzoic acid
CID 107175434
4-bromo-3-hydroxy-2,5-dimethylbenzoic acid
CID 84802761
2,2,7-trimethyl-3,4-dihydrochromene-6-carboxylic acid
CID 117097203
2-bromo-3,4-dimethylbenzoic acid
CID 20520739
3-bromo-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid
CID 79568305
(2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
CID 126482177
2-[(2,2-dimethylcyclopentanecarbonyl)amino]-3,5-dimethylbenzoic acid
CID 107175446
7-bromo-2,4-dimethyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-benzodioxole-5-carboxylic acid
CID 126482029
7-amino-2,2,6-trimethyl-1,3-benzodioxole-5-carboxylic acid
CID 84688184
1-amino-2-(2-methylphenyl)cyclopentane-1-carboxylic acid
CID 171740724

Frequently Asked Questions

What is the IUPAC name of (3aS,8bS)-5-bromo-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid?
The IUPAC name of (3aS,8bS)-5-bromo-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid (CID 118096775) is (3aS,8bS)-5-bromo-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid.
What is the SMILES notation for (3aS,8bS)-5-bromo-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid?
The canonical SMILES for (3aS,8bS)-5-bromo-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid is Cc1c(C(=O)O)cc2c(c1Br)O[C@@]1(C)CCC[C@@H]21.
What is the InChIKey of (3aS,8bS)-5-bromo-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid?
The InChIKey is MGUGYIAGWKBKRD-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H15BrO3/c1-7-8(13(16)17)6-9-10-4-3-5-14(10,2)18-12(9)11(7)15/h6,10H,3-5H2,1-2H3,(H,16,17)/t10-,14-/m0/s1.
What are the key properties of (3aS,8bS)-5-bromo-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid?
(3aS,8bS)-5-bromo-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid has a molecular weight of 311.18 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bS)-5-bromo-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid is sourced from PubChem (CID 118096775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).