(3aR,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylic acid

C9H14O3 — CID 124509993

IUPAC(3aR,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCCC[C@H]1OCC2
InChIInChI=1S/C9H14O3/c10-8(11)9-4-2-1-3-7(9)12-6-5-9/h7H,1-6H2,(H,10,11)/t7-,9-/m1/s1
InChIKeyNMYNKOQEGFGLCD-VXNVDRBHSA-N
MW170.21 g/mol
LogP1.42
Rot. Bonds1

About (3aR,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylic acid

(3aR,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylic acid (PubChem CID 124509993) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3aR,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylic acid
PubChem CID124509993
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3aR,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCCC[C@H]1OCC2
InChIInChI=1S/C9H14O3/c10-8(11)9-4-2-1-3-7(9)12-6-5-9/h7H,1-6H2,(H,10,11)/t7-,9-/m1/s1
InChIKeyNMYNKOQEGFGLCD-VXNVDRBHSA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylic acid with MolForge

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Related Compounds

1-(oxiran-2-yl)cyclohexane-1-carboxylic acid
CID 10511348
ethyl (3aS,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylate
CID 125042073
1-(2-hydroxycycloheptyl)cyclooctane-1-carboxylic acid
CID 80611955
1-(6-oxaspiro[4.5]decan-9-yl)cyclooctane-1-carboxylic acid
CID 80610980
2,3,4,5,6,7,8,8a-octahydro-1H-quinoline-4a-carboxylic acid
CID 82655138
(3aR,7aR)-N-methyl-3,4,5,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-3a-carboxamide;dihydrochloride
CID 155834202
(4aS,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid;hydrochloride
CID 163335439
1-(7-oxabicyclo[4.1.0]heptan-1-yl)-7-oxabicyclo[4.1.0]heptane;prop-2-enoic acid
CID 175728507
1-(oxan-2-yl)cyclopropan-1-ol
CID 54404305
N-[[1-(3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carbonyl)azetidin-2-yl]methyl]-2-(3,5-dimethylphenyl)acetamide
CID 166397440
3-cyclopentyl-2-methyloxolane-3-carboxylic acid
CID 114533867
(1'R)-spiro[1,3-dioxolane-2,5'-bicyclo[4.2.0]octane]-1'-carboxylic acid
CID 134917059

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylic acid?
The IUPAC name of (3aR,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylic acid (CID 124509993) is (3aR,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylic acid is O=C(O)[C@@]12CCCC[C@H]1OCC2.
What is the InChIKey of (3aR,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylic acid?
The InChIKey is NMYNKOQEGFGLCD-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H14O3/c10-8(11)9-4-2-1-3-7(9)12-6-5-9/h7H,1-6H2,(H,10,11)/t7-,9-/m1/s1.
What are the key properties of (3aR,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylic acid?
(3aR,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a-carboxylic acid is sourced from PubChem (CID 124509993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).