7-hydroxy-3,3a,7,7a-tetrahydro-1-benzofuran-2,6-dione

C8H8O4 — CID 143612632

IUPAC7-hydroxy-3,3a,7,7a-tetrahydro-1-benzofuran-2,6-dione
SMILESO=C1CC2C=CC(=O)C(O)C2O1
InChIInChI=1S/C8H8O4/c9-5-2-1-4-3-6(10)12-8(4)7(5)11/h1-2,4,7-8,11H,3H2
InChIKeyJSVLXRMPJZOVOJ-UHFFFAOYSA-N
MW168.15 g/mol
LogP-0.58
Rot. Bonds

About 7-hydroxy-3,3a,7,7a-tetrahydro-1-benzofuran-2,6-dione

7-hydroxy-3,3a,7,7a-tetrahydro-1-benzofuran-2,6-dione (PubChem CID 143612632) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 7-hydroxy-3,3a,7,7a-tetrahydro-1-benzofuran-2,6-dione.

Molecular Properties

Compound Name7-hydroxy-3,3a,7,7a-tetrahydro-1-benzofuran-2,6-dione
PubChem CID143612632
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name7-hydroxy-3,3a,7,7a-tetrahydro-1-benzofuran-2,6-dione
SMILESO=C1CC2C=CC(=O)C(O)C2O1
InChIInChI=1S/C8H8O4/c9-5-2-1-4-3-6(10)12-8(4)7(5)11/h1-2,4,7-8,11H,3H2
InChIKeyJSVLXRMPJZOVOJ-UHFFFAOYSA-N
XLogP-0.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6S,6aS)-6-bromo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 11298633
(3aS,5R,6S,6aR)-5,6-dihydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 130757545
(5S,6S)-5,6-dihydroxycyclohex-2-ene-1,4-dione
CID 89001782
(1R,2S,6R,7S)-3-oxatricyclo[5.2.1.02,6]dec-8-en-4-one
CID 10464494
(3aS,6R,6aS)-6-hydroxy-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-2-one
CID 10702102
4,6-dihydroxy-5-propan-2-ylidene-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 130149623
(3aR,4S,5R,7R,9bR)-4,5-dihydroxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione
CID 71712789
6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 85416030
(3aS,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 132544569
(4S,5S)-4-hydroxy-5-methylcyclopent-2-en-1-one
CID 13037815
(3aR,3bS,6aR,7aS)-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
CID 11480744
4-[4-(2-hydroxy-6-oxooxan-4-yl)cyclohexa-2,4-dien-1-yl]oxane-2,6-dione
CID 163449089

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3,3a,7,7a-tetrahydro-1-benzofuran-2,6-dione?
The IUPAC name of 7-hydroxy-3,3a,7,7a-tetrahydro-1-benzofuran-2,6-dione (CID 143612632) is 7-hydroxy-3,3a,7,7a-tetrahydro-1-benzofuran-2,6-dione.
What is the SMILES notation for 7-hydroxy-3,3a,7,7a-tetrahydro-1-benzofuran-2,6-dione?
The canonical SMILES for 7-hydroxy-3,3a,7,7a-tetrahydro-1-benzofuran-2,6-dione is O=C1CC2C=CC(=O)C(O)C2O1.
What is the InChIKey of 7-hydroxy-3,3a,7,7a-tetrahydro-1-benzofuran-2,6-dione?
The InChIKey is JSVLXRMPJZOVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c9-5-2-1-4-3-6(10)12-8(4)7(5)11/h1-2,4,7-8,11H,3H2.
What are the key properties of 7-hydroxy-3,3a,7,7a-tetrahydro-1-benzofuran-2,6-dione?
7-hydroxy-3,3a,7,7a-tetrahydro-1-benzofuran-2,6-dione has a molecular weight of 168.15 g/mol, XLogP of -0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3,3a,7,7a-tetrahydro-1-benzofuran-2,6-dione is sourced from PubChem (CID 143612632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).