2-[(3aR,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetic acid

C10H16O3 — CID 124676375

IUPAC2-[(3aR,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCC[C@@H]2OCC[C@H]12
InChIInChI=1S/C10H16O3/c11-10(12)6-7-2-1-3-9-8(7)4-5-13-9/h7-9H,1-6H2,(H,11,12)/t7-,8+,9-/m0/s1
InChIKeyGVLLJIHBYFZDAF-YIZRAAEISA-N
MW184.23 g/mol
LogP1.67
Rot. Bonds2

About 2-[(3aR,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetic acid

2-[(3aR,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetic acid (PubChem CID 124676375) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 2-[(3aR,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aR,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetic acid
PubChem CID124676375
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name2-[(3aR,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCC[C@@H]2OCC[C@H]12
InChIInChI=1S/C10H16O3/c11-10(12)6-7-2-1-3-9-8(7)4-5-13-9/h7-9H,1-6H2,(H,11,12)/t7-,8+,9-/m0/s1
InChIKeyGVLLJIHBYFZDAF-YIZRAAEISA-N
XLogP1.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

methyl 2-[(3aS,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetate
CID 124744774
[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
CID 124676363
[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine
CID 124746900
2-[(1S,2R)-2-hydroxycyclopentyl]acetic acid
CID 22800145
2-[(1R,2S)-2-(carboxymethyl)cyclobutyl]acetic acid
CID 11401026
2-[(2R)-2-formylcyclopentyl]acetic acid
CID 130646280
3-[2-(carboxymethyl)cyclopentyl]propanoic acid
CID 13359518
oxalic acid;2-(oxolan-2-yl)cyclopropan-1-amine
CID 122360122
(4R,4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-ol
CID 96636936
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-amine
CID 82418057
2-(1,3-dioxan-2-yl)acetic acid
CID 55299929
2-(oxolan-2-yl)cyclopropane-1-carboxylic acid
CID 82836902

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetic acid?
The IUPAC name of 2-[(3aR,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetic acid (CID 124676375) is 2-[(3aR,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetic acid.
What is the SMILES notation for 2-[(3aR,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetic acid?
The canonical SMILES for 2-[(3aR,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetic acid is O=C(O)C[C@@H]1CCC[C@@H]2OCC[C@H]12.
What is the InChIKey of 2-[(3aR,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetic acid?
The InChIKey is GVLLJIHBYFZDAF-YIZRAAEISA-N. The full InChI is InChI=1S/C10H16O3/c11-10(12)6-7-2-1-3-9-8(7)4-5-13-9/h7-9H,1-6H2,(H,11,12)/t7-,8+,9-/m0/s1.
What are the key properties of 2-[(3aR,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetic acid?
2-[(3aR,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetic acid has a molecular weight of 184.23 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]acetic acid is sourced from PubChem (CID 124676375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).