(2S,3R)-6-[(2S,3S)-3-hydroxypentan-2-yl]-2,3,5-trimethyl-2,3-dihydropyran-4-one

C13H22O3 — CID 11020597

IUPAC(2S,3R)-6-[(2S,3S)-3-hydroxypentan-2-yl]-2,3,5-trimethyl-2,3-dihydropyran-4-one
SMILESCC[C@H](O)[C@H](C)C1=C(C)C(=O)[C@H](C)[C@H](C)O1
InChIInChI=1S/C13H22O3/c1-6-11(14)8(3)13-9(4)12(15)7(2)10(5)16-13/h7-8,10-11,14H,6H2,1-5H3/t7-,8+,10+,11+/m1/s1
InChIKeySVKSBWJFRYOFFE-IFFSRLJSSA-N
MW226.32 g/mol
LogP2.29
Rot. Bonds3

About (2S,3R)-6-[(2S,3S)-3-hydroxypentan-2-yl]-2,3,5-trimethyl-2,3-dihydropyran-4-one

(2S,3R)-6-[(2S,3S)-3-hydroxypentan-2-yl]-2,3,5-trimethyl-2,3-dihydropyran-4-one (PubChem CID 11020597) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2S,3R)-6-[(2S,3S)-3-hydroxypentan-2-yl]-2,3,5-trimethyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2S,3R)-6-[(2S,3S)-3-hydroxypentan-2-yl]-2,3,5-trimethyl-2,3-dihydropyran-4-one
PubChem CID11020597
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2S,3R)-6-[(2S,3S)-3-hydroxypentan-2-yl]-2,3,5-trimethyl-2,3-dihydropyran-4-one
SMILESCC[C@H](O)[C@H](C)C1=C(C)C(=O)[C@H](C)[C@H](C)O1
InChIInChI=1S/C13H22O3/c1-6-11(14)8(3)13-9(4)12(15)7(2)10(5)16-13/h7-8,10-11,14H,6H2,1-5H3/t7-,8+,10+,11+/m1/s1
InChIKeySVKSBWJFRYOFFE-IFFSRLJSSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-6-[(2S,3S)-3-hydroxypentan-2-yl]-2,3,5-trimethyl-2,3-dihydropyran-4-one?
The IUPAC name of (2S,3R)-6-[(2S,3S)-3-hydroxypentan-2-yl]-2,3,5-trimethyl-2,3-dihydropyran-4-one (CID 11020597) is (2S,3R)-6-[(2S,3S)-3-hydroxypentan-2-yl]-2,3,5-trimethyl-2,3-dihydropyran-4-one.
What is the SMILES notation for (2S,3R)-6-[(2S,3S)-3-hydroxypentan-2-yl]-2,3,5-trimethyl-2,3-dihydropyran-4-one?
The canonical SMILES for (2S,3R)-6-[(2S,3S)-3-hydroxypentan-2-yl]-2,3,5-trimethyl-2,3-dihydropyran-4-one is CC[C@H](O)[C@H](C)C1=C(C)C(=O)[C@H](C)[C@H](C)O1.
What is the InChIKey of (2S,3R)-6-[(2S,3S)-3-hydroxypentan-2-yl]-2,3,5-trimethyl-2,3-dihydropyran-4-one?
The InChIKey is SVKSBWJFRYOFFE-IFFSRLJSSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-11(14)8(3)13-9(4)12(15)7(2)10(5)16-13/h7-8,10-11,14H,6H2,1-5H3/t7-,8+,10+,11+/m1/s1.
What are the key properties of (2S,3R)-6-[(2S,3S)-3-hydroxypentan-2-yl]-2,3,5-trimethyl-2,3-dihydropyran-4-one?
(2S,3R)-6-[(2S,3S)-3-hydroxypentan-2-yl]-2,3,5-trimethyl-2,3-dihydropyran-4-one has a molecular weight of 226.32 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-6-[(2S,3S)-3-hydroxypentan-2-yl]-2,3,5-trimethyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 11020597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).