(2S,3S,3aS,4R,7aR)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylic acid

C11H18O3 — CID 129413241

IUPAC(2S,3S,3aS,4R,7aR)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylic acid
SMILESC[C@H]1[C@@H]2[C@@H](CCC[C@H]2C(=O)O)O[C@H]1C
InChIInChI=1S/C11H18O3/c1-6-7(2)14-9-5-3-4-8(10(6)9)11(12)13/h6-10H,3-5H2,1-2H3,(H,12,13)/t6-,7+,8-,9-,10+/m1/s1
InChIKeyWXWUNMJEHARPRI-ZOZBQHSOSA-N
MW198.26 g/mol
LogP1.91
Rot. Bonds1

About (2S,3S,3aS,4R,7aR)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylic acid

(2S,3S,3aS,4R,7aR)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylic acid (PubChem CID 129413241) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2S,3S,3aS,4R,7aR)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,3aS,4R,7aR)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylic acid
PubChem CID129413241
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2S,3S,3aS,4R,7aR)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylic acid
SMILESC[C@H]1[C@@H]2[C@@H](CCC[C@H]2C(=O)O)O[C@H]1C
InChIInChI=1S/C11H18O3/c1-6-7(2)14-9-5-3-4-8(10(6)9)11(12)13/h6-10H,3-5H2,1-2H3,(H,12,13)/t6-,7+,8-,9-,10+/m1/s1
InChIKeyWXWUNMJEHARPRI-ZOZBQHSOSA-N
XLogP1.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,3S,3aS,4R,7aR)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylic acid with MolForge

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Related Compounds

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trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
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(1S)-2-methylcyclohexane-1-carboxylic acid
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2-(3,4-dimethylpyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103978927
(2S)-2-ethylcyclopentane-1-carboxylic acid
CID 59114270
(3S,5R,6R)-3,4-dihydroxy-5,6-dimethyloxane-2-carboxylic acid
CID 153382641
2-methylcyclohexane-1-carboxylic acid;dihydrochloride
CID 90238967
2-oxalocyclopentane-1-carboxylic acid
CID 146361986

Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aS,4R,7aR)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylic acid?
The IUPAC name of (2S,3S,3aS,4R,7aR)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylic acid (CID 129413241) is (2S,3S,3aS,4R,7aR)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylic acid.
What is the SMILES notation for (2S,3S,3aS,4R,7aR)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylic acid?
The canonical SMILES for (2S,3S,3aS,4R,7aR)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylic acid is C[C@H]1[C@@H]2[C@@H](CCC[C@H]2C(=O)O)O[C@H]1C.
What is the InChIKey of (2S,3S,3aS,4R,7aR)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylic acid?
The InChIKey is WXWUNMJEHARPRI-ZOZBQHSOSA-N. The full InChI is InChI=1S/C11H18O3/c1-6-7(2)14-9-5-3-4-8(10(6)9)11(12)13/h6-10H,3-5H2,1-2H3,(H,12,13)/t6-,7+,8-,9-,10+/m1/s1.
What are the key properties of (2S,3S,3aS,4R,7aR)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylic acid?
(2S,3S,3aS,4R,7aR)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylic acid has a molecular weight of 198.26 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aS,4R,7aR)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylic acid is sourced from PubChem (CID 129413241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).