(1R,7S)-7-hydroxy-1-[(1R)-1-hydroxybutyl]-3,5,6,7-tetrahydro-1H-2-benzofuran-4-one

C12H18O4 — CID 156581878

IUPAC(1R,7S)-7-hydroxy-1-[(1R)-1-hydroxybutyl]-3,5,6,7-tetrahydro-1H-2-benzofuran-4-one
SMILESCCC[C@@H](O)[C@@H]1OCC2=C1[C@@H](O)CCC2=O
InChIInChI=1S/C12H18O4/c1-2-3-10(15)12-11-7(6-16-12)8(13)4-5-9(11)14/h9-10,12,14-15H,2-6H2,1H3/t9-,10+,12-/m0/s1
InChIKeyMOONIDRQMWVQGS-UMNHJUIQSA-N
MW226.27 g/mol
LogP0.57
Rot. Bonds3

About (1R,7S)-7-hydroxy-1-[(1R)-1-hydroxybutyl]-3,5,6,7-tetrahydro-1H-2-benzofuran-4-one

(1R,7S)-7-hydroxy-1-[(1R)-1-hydroxybutyl]-3,5,6,7-tetrahydro-1H-2-benzofuran-4-one (PubChem CID 156581878) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1R,7S)-7-hydroxy-1-[(1R)-1-hydroxybutyl]-3,5,6,7-tetrahydro-1H-2-benzofuran-4-one.

Molecular Properties

Compound Name(1R,7S)-7-hydroxy-1-[(1R)-1-hydroxybutyl]-3,5,6,7-tetrahydro-1H-2-benzofuran-4-one
PubChem CID156581878
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(1R,7S)-7-hydroxy-1-[(1R)-1-hydroxybutyl]-3,5,6,7-tetrahydro-1H-2-benzofuran-4-one
SMILESCCC[C@@H](O)[C@@H]1OCC2=C1[C@@H](O)CCC2=O
InChIInChI=1S/C12H18O4/c1-2-3-10(15)12-11-7(6-16-12)8(13)4-5-9(11)14/h9-10,12,14-15H,2-6H2,1H3/t9-,10+,12-/m0/s1
InChIKeyMOONIDRQMWVQGS-UMNHJUIQSA-N
XLogP0.57
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 ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-7-hydroxy-1-[(1R)-1-hydroxybutyl]-3,5,6,7-tetrahydro-1H-2-benzofuran-4-one?
The IUPAC name of (1R,7S)-7-hydroxy-1-[(1R)-1-hydroxybutyl]-3,5,6,7-tetrahydro-1H-2-benzofuran-4-one (CID 156581878) is (1R,7S)-7-hydroxy-1-[(1R)-1-hydroxybutyl]-3,5,6,7-tetrahydro-1H-2-benzofuran-4-one.
What is the SMILES notation for (1R,7S)-7-hydroxy-1-[(1R)-1-hydroxybutyl]-3,5,6,7-tetrahydro-1H-2-benzofuran-4-one?
The canonical SMILES for (1R,7S)-7-hydroxy-1-[(1R)-1-hydroxybutyl]-3,5,6,7-tetrahydro-1H-2-benzofuran-4-one is CCC[C@@H](O)[C@@H]1OCC2=C1[C@@H](O)CCC2=O.
What is the InChIKey of (1R,7S)-7-hydroxy-1-[(1R)-1-hydroxybutyl]-3,5,6,7-tetrahydro-1H-2-benzofuran-4-one?
The InChIKey is MOONIDRQMWVQGS-UMNHJUIQSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-3-10(15)12-11-7(6-16-12)8(13)4-5-9(11)14/h9-10,12,14-15H,2-6H2,1H3/t9-,10+,12-/m0/s1.
What are the key properties of (1R,7S)-7-hydroxy-1-[(1R)-1-hydroxybutyl]-3,5,6,7-tetrahydro-1H-2-benzofuran-4-one?
(1R,7S)-7-hydroxy-1-[(1R)-1-hydroxybutyl]-3,5,6,7-tetrahydro-1H-2-benzofuran-4-one has a molecular weight of 226.27 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-7-hydroxy-1-[(1R)-1-hydroxybutyl]-3,5,6,7-tetrahydro-1H-2-benzofuran-4-one is sourced from PubChem (CID 156581878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).