(3S,5R,6S)-3,5,6-trimethyloxan-2-one

C8H14O2 — CID 10888023

IUPAC(3S,5R,6S)-3,5,6-trimethyloxan-2-one
SMILESC[C@@H]1C[C@H](C)C(=O)O[C@H]1C
InChIInChI=1S/C8H14O2/c1-5-4-6(2)8(9)10-7(5)3/h5-7H,4H2,1-3H3/t5-,6+,7+/m1/s1
InChIKeyVKOQCQOCLWZTTK-VQVTYTSYSA-N
MW142.20 g/mol
LogP1.59
Rot. Bonds

About (3S,5R,6S)-3,5,6-trimethyloxan-2-one

(3S,5R,6S)-3,5,6-trimethyloxan-2-one (PubChem CID 10888023) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (3S,5R,6S)-3,5,6-trimethyloxan-2-one.

Molecular Properties

Compound Name(3S,5R,6S)-3,5,6-trimethyloxan-2-one
PubChem CID10888023
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(3S,5R,6S)-3,5,6-trimethyloxan-2-one
SMILESC[C@@H]1C[C@H](C)C(=O)O[C@H]1C
InChIInChI=1S/C8H14O2/c1-5-4-6(2)8(9)10-7(5)3/h5-7H,4H2,1-3H3/t5-,6+,7+/m1/s1
InChIKeyVKOQCQOCLWZTTK-VQVTYTSYSA-N
XLogP1.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,5R,6S)-3,5,6-trimethyloxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-3,5,6-trimethyloxan-2-one?
The IUPAC name of (3S,5R,6S)-3,5,6-trimethyloxan-2-one (CID 10888023) is (3S,5R,6S)-3,5,6-trimethyloxan-2-one.
What is the SMILES notation for (3S,5R,6S)-3,5,6-trimethyloxan-2-one?
The canonical SMILES for (3S,5R,6S)-3,5,6-trimethyloxan-2-one is C[C@@H]1C[C@H](C)C(=O)O[C@H]1C.
What is the InChIKey of (3S,5R,6S)-3,5,6-trimethyloxan-2-one?
The InChIKey is VKOQCQOCLWZTTK-VQVTYTSYSA-N. The full InChI is InChI=1S/C8H14O2/c1-5-4-6(2)8(9)10-7(5)3/h5-7H,4H2,1-3H3/t5-,6+,7+/m1/s1.
What are the key properties of (3S,5R,6S)-3,5,6-trimethyloxan-2-one?
(3S,5R,6S)-3,5,6-trimethyloxan-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-3,5,6-trimethyloxan-2-one is sourced from PubChem (CID 10888023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).