(3aR,8bR)-5-bromo-3a-methyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid

C13H13BrO3 — CID 118096814

IUPAC(3aR,8bR)-5-bromo-3a-methyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid
SMILESC[C@@]12CCC[C@@H]1c1cc(C(=O)O)cc(Br)c1O2
InChIInChI=1S/C13H13BrO3/c1-13-4-2-3-9(13)8-5-7(12(15)16)6-10(14)11(8)17-13/h5-6,9H,2-4H2,1H3,(H,15,16)/t9-,13-/m1/s1
InChIKeyCBKHGXGEWAAKER-NOZJJQNGSA-N
MW297.15 g/mol
LogP3.57
Rot. Bonds1

About (3aR,8bR)-5-bromo-3a-methyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid

(3aR,8bR)-5-bromo-3a-methyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid (PubChem CID 118096814) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is (3aR,8bR)-5-bromo-3a-methyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name(3aR,8bR)-5-bromo-3a-methyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid
PubChem CID118096814
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Name(3aR,8bR)-5-bromo-3a-methyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid
SMILESC[C@@]12CCC[C@@H]1c1cc(C(=O)O)cc(Br)c1O2
InChIInChI=1S/C13H13BrO3/c1-13-4-2-3-9(13)8-5-7(12(15)16)6-10(14)11(8)17-13/h5-6,9H,2-4H2,1H3,(H,15,16)/t9-,13-/m1/s1
InChIKeyCBKHGXGEWAAKER-NOZJJQNGSA-N
XLogP3.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,8bR)-5-bromo-3a-methyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid with MolForge

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Related Compounds

(3aS,8bS)-5-bromo-3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid
CID 118096775
3a,6-dimethyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxamide
CID 118096817
(4R)-4-amino-8-bromo-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 131275088
(1S,10S,12S,17S)-6-bromo-9,9-dimethyl-8,18-dioxa-14-thiatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylic acid
CID 175659989
7-bromo-1,3-benzodioxole-5-carboxylic acid
CID 4739141
3-bromo-4-hydroxy-5-[(2S)-pyrrolidin-2-yl]benzoic acid
CID 131317777
3-bromo-5-(cyclopropylamino)-4-methylbenzoic acid
CID 18329334
7-bromo-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 83899521
3,5-dibromo-4-cyclopentyloxybenzoic acid
CID 107738683
8-bromo-3-oxo-4H-1,4-benzoxazine-6-carboxylic acid
CID 68987662
3-bromo-5-[cyclobutyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 104656514
3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107738433

Frequently Asked Questions

What is the IUPAC name of (3aR,8bR)-5-bromo-3a-methyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid?
The IUPAC name of (3aR,8bR)-5-bromo-3a-methyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid (CID 118096814) is (3aR,8bR)-5-bromo-3a-methyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid.
What is the SMILES notation for (3aR,8bR)-5-bromo-3a-methyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid?
The canonical SMILES for (3aR,8bR)-5-bromo-3a-methyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid is C[C@@]12CCC[C@@H]1c1cc(C(=O)O)cc(Br)c1O2.
What is the InChIKey of (3aR,8bR)-5-bromo-3a-methyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid?
The InChIKey is CBKHGXGEWAAKER-NOZJJQNGSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-13-4-2-3-9(13)8-5-7(12(15)16)6-10(14)11(8)17-13/h5-6,9H,2-4H2,1H3,(H,15,16)/t9-,13-/m1/s1.
What are the key properties of (3aR,8bR)-5-bromo-3a-methyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid?
(3aR,8bR)-5-bromo-3a-methyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid has a molecular weight of 297.15 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bR)-5-bromo-3a-methyl-1,2,3,8b-tetrahydrocyclopenta[b][1]benzofuran-7-carboxylic acid is sourced from PubChem (CID 118096814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).