(3R,4R)-3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one

C12H16O3 — CID 162933127

IUPAC(3R,4R)-3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one
SMILESCCCC[C@H]1OC(=O)C2=C1[C@H](O)CC=C2
InChIInChI=1S/C12H16O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-5,9-10,13H,2-3,6-7H2,1H3/t9-,10-/m1/s1
InChIKeyBPZGLXVGANTPTC-NXEZZACHSA-N
MW208.26 g/mol
LogP1.72
Rot. Bonds3

About (3R,4R)-3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one

(3R,4R)-3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one (PubChem CID 162933127) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3R,4R)-3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,4R)-3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one
PubChem CID162933127
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(3R,4R)-3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one
SMILESCCCC[C@H]1OC(=O)C2=C1[C@H](O)CC=C2
InChIInChI=1S/C12H16O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-5,9-10,13H,2-3,6-7H2,1H3/t9-,10-/m1/s1
InChIKeyBPZGLXVGANTPTC-NXEZZACHSA-N
XLogP1.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-3-butyl-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydro-3H-2-benzofuran-1-one
CID 177471740
3-butyloxiran-2-one
CID 18762090
3-butyl-7-hydroxy-3H-2-benzofuran-1-one
CID 10679779
(2S)-2-pentyl-2,3-dihydropyran-6-one;(2R)-2-pentyl-2,3-dihydropyran-6-one
CID 91936907
3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
CID 5315566
2-nonyl-2,3-dihydropyran-6-one
CID 15825660
2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one
CID 100918704
3-butyl-6,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 121015643
(2S)-2-[(1S,2R)-1,2-dihydroxyhexyl]-2,3-dihydropyran-6-one
CID 101248046
sodium;3-butyl-3H-2-benzofuran-1-one;chloride
CID 158720726
4-methylidene-3-octylisochromen-1-one
CID 10826080
(2R)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid
CID 26210710

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one?
The IUPAC name of (3R,4R)-3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one (CID 162933127) is (3R,4R)-3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R,4R)-3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R,4R)-3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one is CCCC[C@H]1OC(=O)C2=C1[C@H](O)CC=C2.
What is the InChIKey of (3R,4R)-3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one?
The InChIKey is BPZGLXVGANTPTC-NXEZZACHSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-5,9-10,13H,2-3,6-7H2,1H3/t9-,10-/m1/s1.
What are the key properties of (3R,4R)-3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one?
(3R,4R)-3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one has a molecular weight of 208.26 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 162933127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).