(3S,4R,5S)-4-hydroxy-5-(1-hydroxy-2-methylbutyl)-3,5-dimethyloxolan-2-one

C11H20O4 — CID 46832765

IUPAC(3S,4R,5S)-4-hydroxy-5-(1-hydroxy-2-methylbutyl)-3,5-dimethyloxolan-2-one
SMILESCCC(C)C(O)[C@]1(C)OC(=O)[C@@H](C)[C@H]1O
InChIInChI=1S/C11H20O4/c1-5-6(2)8(12)11(4)9(13)7(3)10(14)15-11/h6-9,12-13H,5H2,1-4H3/t6?,7-,8?,9+,11-/m0/s1
InChIKeyZLPYRTWWIYGUAW-AVQMQPCCSA-N
MW216.28 g/mol
LogP0.71
Rot. Bonds3

About (3S,4R,5S)-4-hydroxy-5-(1-hydroxy-2-methylbutyl)-3,5-dimethyloxolan-2-one

(3S,4R,5S)-4-hydroxy-5-(1-hydroxy-2-methylbutyl)-3,5-dimethyloxolan-2-one (PubChem CID 46832765) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (3S,4R,5S)-4-hydroxy-5-(1-hydroxy-2-methylbutyl)-3,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-4-hydroxy-5-(1-hydroxy-2-methylbutyl)-3,5-dimethyloxolan-2-one
PubChem CID46832765
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(3S,4R,5S)-4-hydroxy-5-(1-hydroxy-2-methylbutyl)-3,5-dimethyloxolan-2-one
SMILESCCC(C)C(O)[C@]1(C)OC(=O)[C@@H](C)[C@H]1O
InChIInChI=1S/C11H20O4/c1-5-6(2)8(12)11(4)9(13)7(3)10(14)15-11/h6-9,12-13H,5H2,1-4H3/t6?,7-,8?,9+,11-/m0/s1
InChIKeyZLPYRTWWIYGUAW-AVQMQPCCSA-N
XLogP0.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-4-hydroxy-5-(1-hydroxy-2-methylbutyl)-3,5-dimethyloxolan-2-one?
The IUPAC name of (3S,4R,5S)-4-hydroxy-5-(1-hydroxy-2-methylbutyl)-3,5-dimethyloxolan-2-one (CID 46832765) is (3S,4R,5S)-4-hydroxy-5-(1-hydroxy-2-methylbutyl)-3,5-dimethyloxolan-2-one.
What is the SMILES notation for (3S,4R,5S)-4-hydroxy-5-(1-hydroxy-2-methylbutyl)-3,5-dimethyloxolan-2-one?
The canonical SMILES for (3S,4R,5S)-4-hydroxy-5-(1-hydroxy-2-methylbutyl)-3,5-dimethyloxolan-2-one is CCC(C)C(O)[C@]1(C)OC(=O)[C@@H](C)[C@H]1O.
What is the InChIKey of (3S,4R,5S)-4-hydroxy-5-(1-hydroxy-2-methylbutyl)-3,5-dimethyloxolan-2-one?
The InChIKey is ZLPYRTWWIYGUAW-AVQMQPCCSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-6(2)8(12)11(4)9(13)7(3)10(14)15-11/h6-9,12-13H,5H2,1-4H3/t6?,7-,8?,9+,11-/m0/s1.
What are the key properties of (3S,4R,5S)-4-hydroxy-5-(1-hydroxy-2-methylbutyl)-3,5-dimethyloxolan-2-one?
(3S,4R,5S)-4-hydroxy-5-(1-hydroxy-2-methylbutyl)-3,5-dimethyloxolan-2-one has a molecular weight of 216.28 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-4-hydroxy-5-(1-hydroxy-2-methylbutyl)-3,5-dimethyloxolan-2-one is sourced from PubChem (CID 46832765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).