(3S,6R,7R)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one

C12H18O4 — CID 15138553

IUPAC(3S,6R,7R)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCCCC[C@@H]1OC(=O)C2=C1CC[C@@H](O)[C@@H]2O
InChIInChI=1S/C12H18O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h8-9,11,13-14H,2-6H2,1H3/t8-,9+,11+/m1/s1
InChIKeyAXRIHSJZHOTGAE-YWVKMMECSA-N
MW226.27 g/mol
LogP0.91
Rot. Bonds3

About (3S,6R,7R)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one

(3S,6R,7R)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 15138553) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3S,6R,7R)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S,6R,7R)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
PubChem CID15138553
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3S,6R,7R)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
SMILESCCCC[C@@H]1OC(=O)C2=C1CC[C@@H](O)[C@@H]2O
InChIInChI=1S/C12H18O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h8-9,11,13-14H,2-6H2,1H3/t8-,9+,11+/m1/s1
InChIKeyAXRIHSJZHOTGAE-YWVKMMECSA-N
XLogP0.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7R)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3S,6R,7R)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one (CID 15138553) is (3S,6R,7R)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S,6R,7R)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3S,6R,7R)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one is CCCC[C@@H]1OC(=O)C2=C1CC[C@@H](O)[C@@H]2O.
What is the InChIKey of (3S,6R,7R)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is AXRIHSJZHOTGAE-YWVKMMECSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h8-9,11,13-14H,2-6H2,1H3/t8-,9+,11+/m1/s1.
What are the key properties of (3S,6R,7R)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one?
(3S,6R,7R)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 226.27 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7R)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 15138553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).