6-[(2R,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one

C10H14O3 — CID 156581297

IUPAC6-[(2R,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one
SMILESCc1ccc([C@H](C)[C@H](C)O)oc1=O
InChIInChI=1S/C10H14O3/c1-6-4-5-9(13-10(6)12)7(2)8(3)11/h4-5,7-8,11H,1-3H3/t7-,8+/m1/s1
InChIKeySZVFNJKDIZEIMR-SFYZADRCSA-N
MW182.22 g/mol
LogP1.43
Rot. Bonds2

About 6-[(2R,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one

6-[(2R,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one (PubChem CID 156581297) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 6-[(2R,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one.

Molecular Properties

Compound Name6-[(2R,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one
PubChem CID156581297
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name6-[(2R,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one
SMILESCc1ccc([C@H](C)[C@H](C)O)oc1=O
InChIInChI=1S/C10H14O3/c1-6-4-5-9(13-10(6)12)7(2)8(3)11/h4-5,7-8,11H,1-3H3/t7-,8+/m1/s1
InChIKeySZVFNJKDIZEIMR-SFYZADRCSA-N
XLogP1.43
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one?
The IUPAC name of 6-[(2R,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one (CID 156581297) is 6-[(2R,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one.
What is the SMILES notation for 6-[(2R,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one?
The canonical SMILES for 6-[(2R,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one is Cc1ccc([C@H](C)[C@H](C)O)oc1=O.
What is the InChIKey of 6-[(2R,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one?
The InChIKey is SZVFNJKDIZEIMR-SFYZADRCSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-4-5-9(13-10(6)12)7(2)8(3)11/h4-5,7-8,11H,1-3H3/t7-,8+/m1/s1.
What are the key properties of 6-[(2R,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one?
6-[(2R,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one has a molecular weight of 182.22 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3S)-3-hydroxybutan-2-yl]-3-methylpyran-2-one is sourced from PubChem (CID 156581297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).