(2R,3aR,7aR)-3a-hydroxy-2-(4-hydroxybutyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one

C12H20O4 — CID 11770214

IUPAC(2R,3aR,7aR)-3a-hydroxy-2-(4-hydroxybutyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
SMILESO=C1[C@@H](CCCCO)O[C@@H]2CCCC[C@]12O
InChIInChI=1S/C12H20O4/c13-8-4-2-5-9-11(14)12(15)7-3-1-6-10(12)16-9/h9-10,13,15H,1-8H2/t9-,10-,12-/m1/s1
InChIKeyBGXXFSNBKQETIN-CKYFFXLPSA-N
MW228.29 g/mol
LogP0.79
Rot. Bonds4

About (2R,3aR,7aR)-3a-hydroxy-2-(4-hydroxybutyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one

(2R,3aR,7aR)-3a-hydroxy-2-(4-hydroxybutyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one (PubChem CID 11770214) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (2R,3aR,7aR)-3a-hydroxy-2-(4-hydroxybutyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one.

Molecular Properties

Compound Name(2R,3aR,7aR)-3a-hydroxy-2-(4-hydroxybutyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
PubChem CID11770214
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(2R,3aR,7aR)-3a-hydroxy-2-(4-hydroxybutyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
SMILESO=C1[C@@H](CCCCO)O[C@@H]2CCCC[C@]12O
InChIInChI=1S/C12H20O4/c13-8-4-2-5-9-11(14)12(15)7-3-1-6-10(12)16-9/h9-10,13,15H,1-8H2/t9-,10-,12-/m1/s1
InChIKeyBGXXFSNBKQETIN-CKYFFXLPSA-N
XLogP0.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3aR,7aS)-3a-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
CID 21728640
2-[(4-Hydroxy-3-methoxycyclohexyl)methyl]-5-methyloxolan-3-one
CID 118461630
2-[(3,4-Dihydroxycyclohexyl)methyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydro-1-benzofuran-3-one
CID 140523028
(2S,3aR,7aR)-3a-hydroxy-2-(4-hydroxybutyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
CID 10857209
(2S,3aR,7aR)-3a-hydroxyspiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-3-one
CID 10955258
(2S,3aR,7aR)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3a-hydroxy-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
CID 10958819
(2R,3aR,7aR)-3a-hydroxy-2-[4-(methoxymethoxy)butyl]-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one
CID 10989394
1-[(3aS,4S,7aR)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxol-3a-yl]propan-2-one
CID 15515439
methyl (3aS,4R,7aR)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxole-3a-carboxylate
CID 45140480
methyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzodioxole-3a-carboxylate
CID 45140482
Methyl 3-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-carboxylate
CID 134115065

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,7aR)-3a-hydroxy-2-(4-hydroxybutyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?
The IUPAC name of (2R,3aR,7aR)-3a-hydroxy-2-(4-hydroxybutyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one (CID 11770214) is (2R,3aR,7aR)-3a-hydroxy-2-(4-hydroxybutyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one.
What is the SMILES notation for (2R,3aR,7aR)-3a-hydroxy-2-(4-hydroxybutyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?
The canonical SMILES for (2R,3aR,7aR)-3a-hydroxy-2-(4-hydroxybutyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one is O=C1[C@@H](CCCCO)O[C@@H]2CCCC[C@]12O.
What is the InChIKey of (2R,3aR,7aR)-3a-hydroxy-2-(4-hydroxybutyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?
The InChIKey is BGXXFSNBKQETIN-CKYFFXLPSA-N. The full InChI is InChI=1S/C12H20O4/c13-8-4-2-5-9-11(14)12(15)7-3-1-6-10(12)16-9/h9-10,13,15H,1-8H2/t9-,10-,12-/m1/s1.
What are the key properties of (2R,3aR,7aR)-3a-hydroxy-2-(4-hydroxybutyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one?
(2R,3aR,7aR)-3a-hydroxy-2-(4-hydroxybutyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one has a molecular weight of 228.29 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,7aR)-3a-hydroxy-2-(4-hydroxybutyl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3-one is sourced from PubChem (CID 11770214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).