(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one

C9H16O3 — CID 59511089

IUPAC(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one
SMILESCC[C@H]1OC(=O)C(C)[C@@H](O)[C@H]1C
InChIInChI=1S/C9H16O3/c1-4-7-5(2)8(10)6(3)9(11)12-7/h5-8,10H,4H2,1-3H3/t5-,6?,7+,8-/m0/s1
InChIKeyAICXQWPLZWOOSC-GXZQIQRVSA-N
MW172.22 g/mol
LogP0.95
Rot. Bonds1

About (4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one

(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one (PubChem CID 59511089) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one
PubChem CID59511089
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one
SMILESCC[C@H]1OC(=O)C(C)[C@@H](O)[C@H]1C
InChIInChI=1S/C9H16O3/c1-4-7-5(2)8(10)6(3)9(11)12-7/h5-8,10H,4H2,1-3H3/t5-,6?,7+,8-/m0/s1
InChIKeyAICXQWPLZWOOSC-GXZQIQRVSA-N
XLogP0.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one?
The IUPAC name of (4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one (CID 59511089) is (4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one.
What is the SMILES notation for (4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one?
The canonical SMILES for (4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one is CC[C@H]1OC(=O)C(C)[C@@H](O)[C@H]1C.
What is the InChIKey of (4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one?
The InChIKey is AICXQWPLZWOOSC-GXZQIQRVSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-7-5(2)8(10)6(3)9(11)12-7/h5-8,10H,4H2,1-3H3/t5-,6?,7+,8-/m0/s1.
What are the key properties of (4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one?
(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one has a molecular weight of 172.22 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one is sourced from PubChem (CID 59511089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).