3,6,7-trihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one

C8H10O5 — CID 140557402

IUPAC3,6,7-trihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
SMILESO=C1OC(O)C2CCC(O)C(O)=C12
InChIInChI=1S/C8H10O5/c9-4-2-1-3-5(6(4)10)8(12)13-7(3)11/h3-4,7,9-11H,1-2H2
InChIKeyFVPQGQANDKFNNW-UHFFFAOYSA-N
MW186.16 g/mol
LogP-0.56
Rot. Bonds

About 3,6,7-trihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one

3,6,7-trihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 140557402) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is 3,6,7-trihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3,6,7-trihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
PubChem CID140557402
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name3,6,7-trihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
SMILESO=C1OC(O)C2CCC(O)C(O)=C12
InChIInChI=1S/C8H10O5/c9-4-2-1-3-5(6(4)10)8(12)13-7(3)11/h3-4,7,9-11H,1-2H2
InChIKeyFVPQGQANDKFNNW-UHFFFAOYSA-N
XLogP-0.56
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4aR,5S,6R)-5,6-dihydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one
CID 11095628
5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
CID 15120922
methyl (3aR,4aR,8aR,8bR)-7-hydroxy-2,2-dimethyl-3a,4a,5,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-6-carboxylate
CID 54679881
5,6-dihydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one
CID 85397341
(3aR,5R,6S)-5,6-dihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
CID 101616983

Frequently Asked Questions

What is the IUPAC name of 3,6,7-trihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of 3,6,7-trihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one (CID 140557402) is 3,6,7-trihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 3,6,7-trihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 3,6,7-trihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one is O=C1OC(O)C2CCC(O)C(O)=C12.
What is the InChIKey of 3,6,7-trihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is FVPQGQANDKFNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c9-4-2-1-3-5(6(4)10)8(12)13-7(3)11/h3-4,7,9-11H,1-2H2.
What are the key properties of 3,6,7-trihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
3,6,7-trihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 186.16 g/mol, XLogP of -0.56, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7-trihydroxy-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 140557402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).