(4S,5R)-5-[(2S)-1-hydroxypropan-2-yl]-4-methyloxolan-2-one

C8H14O3 — CID 102210599

IUPAC(4S,5R)-5-[(2S)-1-hydroxypropan-2-yl]-4-methyloxolan-2-one
SMILESC[C@@H](CO)[C@@H]1OC(=O)C[C@@H]1C
InChIInChI=1S/C8H14O3/c1-5-3-7(10)11-8(5)6(2)4-9/h5-6,8-9H,3-4H2,1-2H3/t5-,6-,8+/m0/s1
InChIKeyVKYHYYVFFNAHAE-VMHSAVOQSA-N
MW158.20 g/mol
LogP0.57
Rot. Bonds2

About (4S,5R)-5-[(2S)-1-hydroxypropan-2-yl]-4-methyloxolan-2-one

(4S,5R)-5-[(2S)-1-hydroxypropan-2-yl]-4-methyloxolan-2-one (PubChem CID 102210599) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (4S,5R)-5-[(2S)-1-hydroxypropan-2-yl]-4-methyloxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[(2S)-1-hydroxypropan-2-yl]-4-methyloxolan-2-one
PubChem CID102210599
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(4S,5R)-5-[(2S)-1-hydroxypropan-2-yl]-4-methyloxolan-2-one
SMILESC[C@@H](CO)[C@@H]1OC(=O)C[C@@H]1C
InChIInChI=1S/C8H14O3/c1-5-3-7(10)11-8(5)6(2)4-9/h5-6,8-9H,3-4H2,1-2H3/t5-,6-,8+/m0/s1
InChIKeyVKYHYYVFFNAHAE-VMHSAVOQSA-N
XLogP0.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,5R)-5-[(2S)-1-hydroxypropan-2-yl]-4-methyloxolan-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 (4S,5R)-5-[(2S)-1-hydroxypropan-2-yl]-4-methyloxolan-2-one?
The IUPAC name of (4S,5R)-5-[(2S)-1-hydroxypropan-2-yl]-4-methyloxolan-2-one (CID 102210599) is (4S,5R)-5-[(2S)-1-hydroxypropan-2-yl]-4-methyloxolan-2-one.
What is the SMILES notation for (4S,5R)-5-[(2S)-1-hydroxypropan-2-yl]-4-methyloxolan-2-one?
The canonical SMILES for (4S,5R)-5-[(2S)-1-hydroxypropan-2-yl]-4-methyloxolan-2-one is C[C@@H](CO)[C@@H]1OC(=O)C[C@@H]1C.
What is the InChIKey of (4S,5R)-5-[(2S)-1-hydroxypropan-2-yl]-4-methyloxolan-2-one?
The InChIKey is VKYHYYVFFNAHAE-VMHSAVOQSA-N. The full InChI is InChI=1S/C8H14O3/c1-5-3-7(10)11-8(5)6(2)4-9/h5-6,8-9H,3-4H2,1-2H3/t5-,6-,8+/m0/s1.
What are the key properties of (4S,5R)-5-[(2S)-1-hydroxypropan-2-yl]-4-methyloxolan-2-one?
(4S,5R)-5-[(2S)-1-hydroxypropan-2-yl]-4-methyloxolan-2-one has a molecular weight of 158.20 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(2S)-1-hydroxypropan-2-yl]-4-methyloxolan-2-one is sourced from PubChem (CID 102210599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).