3-butyl-6,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

C12H20O4 — CID 121015643

IUPAC3-butyl-6,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCCCCC1OC(=O)C2C(O)C(O)CCC12
InChIInChI=1S/C12H20O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h7-11,13-14H,2-6H2,1H3
InChIKeyYYJSBCZSWMACJC-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.85
Rot. Bonds3

About 3-butyl-6,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

3-butyl-6,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 121015643) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-butyl-6,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-butyl-6,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID121015643
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3-butyl-6,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESCCCCC1OC(=O)C2C(O)C(O)CCC12
InChIInChI=1S/C12H20O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h7-11,13-14H,2-6H2,1H3
InChIKeyYYJSBCZSWMACJC-UHFFFAOYSA-N
XLogP0.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-butyl-6,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dihydroxy-5-tricosyloxolan-2-one
CID 78384597
9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 58887285
4-butyl-3-methyloxetan-2-one
CID 173294472
(2R,3S,6Z,8R,9R)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 102134456
2-butyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol
CID 85299411
(1S,2R,5R,6S,7R)-5-butyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 101131517
3-butyloxiran-2-one
CID 18762090
2-[(3R,4S,5S)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]propanoic acid
CID 70600519
2-(5-butyl-4-hydroxy-2-oxooxolan-3-yl)propanoic acid
CID 12897708
2-[(3S,4R,5R)-5-butyl-4-hydroxy-2-oxooxolan-3-yl]prop-2-enoic acid
CID 70612440
(4S,5R)-5-heptyl-4-hydroxyoxolan-2-one
CID 102399491
(2R,3S,4S,5Z,9S)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 139583715

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of 3-butyl-6,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 121015643) is 3-butyl-6,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-butyl-6,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 3-butyl-6,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is CCCCC1OC(=O)C2C(O)C(O)CCC12.
What is the InChIKey of 3-butyl-6,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is YYJSBCZSWMACJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h7-11,13-14H,2-6H2,1H3.
What are the key properties of 3-butyl-6,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
3-butyl-6,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 228.29 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 121015643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).