(2S)-1-[(2S,3S,4R,5S,6S)-2-hydroxy-4-(hydroxymethyl)-5,6-dimethyloxan-3-yl]-2-methylbutan-1-one

C13H24O4 — CID 127052433

IUPAC(2S)-1-[(2S,3S,4R,5S,6S)-2-hydroxy-4-(hydroxymethyl)-5,6-dimethyloxan-3-yl]-2-methylbutan-1-one
SMILESCC[C@H](C)C(=O)[C@H]1[C@H](CO)[C@H](C)[C@H](C)O[C@@H]1O
InChIInChI=1S/C13H24O4/c1-5-7(2)12(15)11-10(6-14)8(3)9(4)17-13(11)16/h7-11,13-14,16H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,13-/m0/s1
InChIKeyNBASOICTCXAKEZ-HYDVQPLPSA-N
MW244.33 g/mol
LogP1.20
Rot. Bonds4

About (2S)-1-[(2S,3S,4R,5S,6S)-2-hydroxy-4-(hydroxymethyl)-5,6-dimethyloxan-3-yl]-2-methylbutan-1-one

(2S)-1-[(2S,3S,4R,5S,6S)-2-hydroxy-4-(hydroxymethyl)-5,6-dimethyloxan-3-yl]-2-methylbutan-1-one (PubChem CID 127052433) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2S)-1-[(2S,3S,4R,5S,6S)-2-hydroxy-4-(hydroxymethyl)-5,6-dimethyloxan-3-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S,3S,4R,5S,6S)-2-hydroxy-4-(hydroxymethyl)-5,6-dimethyloxan-3-yl]-2-methylbutan-1-one
PubChem CID127052433
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name(2S)-1-[(2S,3S,4R,5S,6S)-2-hydroxy-4-(hydroxymethyl)-5,6-dimethyloxan-3-yl]-2-methylbutan-1-one
SMILESCC[C@H](C)C(=O)[C@H]1[C@H](CO)[C@H](C)[C@H](C)O[C@@H]1O
InChIInChI=1S/C13H24O4/c1-5-7(2)12(15)11-10(6-14)8(3)9(4)17-13(11)16/h7-11,13-14,16H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,13-/m0/s1
InChIKeyNBASOICTCXAKEZ-HYDVQPLPSA-N
XLogP1.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3S,4R,5S,6S)-2-hydroxy-4-(hydroxymethyl)-5,6-dimethyloxan-3-yl]-2-methylbutan-1-one?
The IUPAC name of (2S)-1-[(2S,3S,4R,5S,6S)-2-hydroxy-4-(hydroxymethyl)-5,6-dimethyloxan-3-yl]-2-methylbutan-1-one (CID 127052433) is (2S)-1-[(2S,3S,4R,5S,6S)-2-hydroxy-4-(hydroxymethyl)-5,6-dimethyloxan-3-yl]-2-methylbutan-1-one.
What is the SMILES notation for (2S)-1-[(2S,3S,4R,5S,6S)-2-hydroxy-4-(hydroxymethyl)-5,6-dimethyloxan-3-yl]-2-methylbutan-1-one?
The canonical SMILES for (2S)-1-[(2S,3S,4R,5S,6S)-2-hydroxy-4-(hydroxymethyl)-5,6-dimethyloxan-3-yl]-2-methylbutan-1-one is CC[C@H](C)C(=O)[C@H]1[C@H](CO)[C@H](C)[C@H](C)O[C@@H]1O.
What is the InChIKey of (2S)-1-[(2S,3S,4R,5S,6S)-2-hydroxy-4-(hydroxymethyl)-5,6-dimethyloxan-3-yl]-2-methylbutan-1-one?
The InChIKey is NBASOICTCXAKEZ-HYDVQPLPSA-N. The full InChI is InChI=1S/C13H24O4/c1-5-7(2)12(15)11-10(6-14)8(3)9(4)17-13(11)16/h7-11,13-14,16H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,13-/m0/s1.
What are the key properties of (2S)-1-[(2S,3S,4R,5S,6S)-2-hydroxy-4-(hydroxymethyl)-5,6-dimethyloxan-3-yl]-2-methylbutan-1-one?
(2S)-1-[(2S,3S,4R,5S,6S)-2-hydroxy-4-(hydroxymethyl)-5,6-dimethyloxan-3-yl]-2-methylbutan-1-one has a molecular weight of 244.33 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3S,4R,5S,6S)-2-hydroxy-4-(hydroxymethyl)-5,6-dimethyloxan-3-yl]-2-methylbutan-1-one is sourced from PubChem (CID 127052433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).