1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid

C9H14O5 — CID 151411804

IUPAC1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid
SMILESO=C(O)C1CCC2C(O)OC(O)C2C1
InChIInChI=1S/C9H14O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h4-6,8-9,12-13H,1-3H2,(H,10,11)
InChIKeyOYRHRQITAYWLCE-UHFFFAOYSA-N
MW202.21 g/mol
LogP-0.23
Rot. Bonds1

About 1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid

1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid (PubChem CID 151411804) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid
PubChem CID151411804
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid
SMILESO=C(O)C1CCC2C(O)OC(O)C2C1
InChIInChI=1S/C9H14O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h4-6,8-9,12-13H,1-3H2,(H,10,11)
InChIKeyOYRHRQITAYWLCE-UHFFFAOYSA-N
XLogP-0.23
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
(3R)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87620836
4-(3-hydroxyoxiran-2-yl)cyclohexane-1-carboxylic acid
CID 146233888
2-cyclononylcyclohexane-1,4-dicarboxylic acid
CID 139878534
3-hydroxy-4-methylcyclohexane-1-carboxylic acid
CID 13413129
cyclohexane-1,4-dicarboxylic acid;hydrobromide
CID 70215185
cyclopropanecarboxylic acid;hydroiodide
CID 67700319
trans-(1S,3S)-3-aminocyclopentane-1-carboxylic acid
CID 656716
bicyclo[4.1.0]heptane-3-carboxylic acid
CID 13203182
(2S,3aR,5R,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid
CID 125494307
3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid
CID 68564317

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid?
The IUPAC name of 1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid (CID 151411804) is 1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid.
What is the SMILES notation for 1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid?
The canonical SMILES for 1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid is O=C(O)C1CCC2C(O)OC(O)C2C1.
What is the InChIKey of 1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid?
The InChIKey is OYRHRQITAYWLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h4-6,8-9,12-13H,1-3H2,(H,10,11).
What are the key properties of 1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid?
1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid has a molecular weight of 202.21 g/mol, XLogP of -0.23, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-carboxylic acid is sourced from PubChem (CID 151411804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).