(2R,3S,6R)-5-acetyl-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-carbonitrile

C9H11NO4 — CID 101132993

IUPAC(2R,3S,6R)-5-acetyl-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-carbonitrile
SMILESCC(=O)C1=C[C@H](O)[C@@H](CO)O[C@H]1C#N
InChIInChI=1S/C9H11NO4/c1-5(12)6-2-7(13)9(4-11)14-8(6)3-10/h2,7-9,11,13H,4H2,1H3/t7-,8-,9+/m0/s1
InChIKeyVCMDBJUAQIHOGC-XHNCKOQMSA-N
MW197.19 g/mol
LogP-0.85
Rot. Bonds2

About (2R,3S,6R)-5-acetyl-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-carbonitrile

(2R,3S,6R)-5-acetyl-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-carbonitrile (PubChem CID 101132993) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is (2R,3S,6R)-5-acetyl-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-carbonitrile.

Molecular Properties

Compound Name(2R,3S,6R)-5-acetyl-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-carbonitrile
PubChem CID101132993
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name(2R,3S,6R)-5-acetyl-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-carbonitrile
SMILESCC(=O)C1=C[C@H](O)[C@@H](CO)O[C@H]1C#N
InChIInChI=1S/C9H11NO4/c1-5(12)6-2-7(13)9(4-11)14-8(6)3-10/h2,7-9,11,13H,4H2,1H3/t7-,8-,9+/m0/s1
InChIKeyVCMDBJUAQIHOGC-XHNCKOQMSA-N
XLogP-0.85
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]ethanone
CID 101132991
(2R,3R,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-carbonitrile
CID 131854612
(2R,3S,6S)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3,6-diol
CID 70300893
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] acetate
CID 90165528
5-acetyl-4-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile
CID 10831964
ethyl 2,2-difluoro-2-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 102286206
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
1-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]ethanone
CID 655527
1-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 93286315
[(4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 44608559
N-[(2R,3R,5S,6R)-2-amino-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;hydrate
CID 42626587

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R)-5-acetyl-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-carbonitrile?
The IUPAC name of (2R,3S,6R)-5-acetyl-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-carbonitrile (CID 101132993) is (2R,3S,6R)-5-acetyl-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-carbonitrile.
What is the SMILES notation for (2R,3S,6R)-5-acetyl-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-carbonitrile?
The canonical SMILES for (2R,3S,6R)-5-acetyl-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-carbonitrile is CC(=O)C1=C[C@H](O)[C@@H](CO)O[C@H]1C#N.
What is the InChIKey of (2R,3S,6R)-5-acetyl-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-carbonitrile?
The InChIKey is VCMDBJUAQIHOGC-XHNCKOQMSA-N. The full InChI is InChI=1S/C9H11NO4/c1-5(12)6-2-7(13)9(4-11)14-8(6)3-10/h2,7-9,11,13H,4H2,1H3/t7-,8-,9+/m0/s1.
What are the key properties of (2R,3S,6R)-5-acetyl-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-carbonitrile?
(2R,3S,6R)-5-acetyl-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-carbonitrile has a molecular weight of 197.19 g/mol, XLogP of -0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R)-5-acetyl-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-carbonitrile is sourced from PubChem (CID 101132993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).