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

C9H14O3 — CID 124748850

IUPAC(3S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid
SMILESO=C(O)[C@@H]1CO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C9H14O3/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h6-8H,1-5H2,(H,10,11)/t6-,7-,8+/m1/s1
InChIKeyZWELIZWEVXSHEJ-PRJMDXOYSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds1

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

(3S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid (PubChem CID 124748850) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name(3S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid
PubChem CID124748850
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid
SMILESO=C(O)[C@@H]1CO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C9H14O3/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h6-8H,1-5H2,(H,10,11)/t6-,7-,8+/m1/s1
InChIKeyZWELIZWEVXSHEJ-PRJMDXOYSA-N
XLogP1.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

2-(oxolan-2-yl)cyclopropane-1-carboxylic acid
CID 82836902
(3S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrole-3-carboxylic acid
CID 138991561
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid
CID 18691683
(3S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-furo[2,3-c]pyrrole-3-carboxylic acid;hydrochloride
CID 138991560
(3S,3aR,9aR)-3-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[b]furan
CID 101159206
(3R,4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxylic acid
CID 68999663
(3R,3aR,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
CID 89392959
(3S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-amine
CID 100664845
(1S,5R)-6-oxabicyclo[3.2.1]octane-8-carboxylic acid
CID 130956156
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
(3R,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylic acid
CID 78427034
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylic acid;manganese
CID 70185276

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid?
The IUPAC name of (3S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid (CID 124748850) is (3S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for (3S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid?
The canonical SMILES for (3S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid is O=C(O)[C@@H]1CO[C@H]2CCCC[C@@H]21.
What is the InChIKey of (3S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid?
The InChIKey is ZWELIZWEVXSHEJ-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H14O3/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h6-8H,1-5H2,(H,10,11)/t6-,7-,8+/m1/s1.
What are the key properties of (3S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid?
(3S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 124748850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).