2-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-1-one

C9H16O6 — CID 54320909

IUPAC2-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-1-one
SMILESCC(C)C(=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H16O6/c1-3(2)4(10)8-6(12)5(11)7(13)9(14)15-8/h3,5-9,11-14H,1-2H3/t5-,6+,7+,8+,9?/m0/s1
InChIKeySRPBABUZXARHMM-ICHFNJPQSA-N
MW220.22 g/mol
LogP-1.99
Rot. Bonds2

About 2-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-1-one

2-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-1-one (PubChem CID 54320909) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-1-one
PubChem CID54320909
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name2-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-1-one
SMILESCC(C)C(=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H16O6/c1-3(2)4(10)8-6(12)5(11)7(13)9(14)15-8/h3,5-9,11-14H,1-2H3/t5-,6+,7+,8+,9?/m0/s1
InChIKeySRPBABUZXARHMM-ICHFNJPQSA-N
XLogP-1.99
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-1.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-1-one with MolForge

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Related Compounds

Valproic acid glucuronide
CID 88111
(2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 25162920
2-[[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]propanedioic acid
CID 46228254
Disseminin C
CID 127052433
(2S)-3S,4S,5R-trihydroxy-6-((2-propylpentanoyl)oxy)tetrahydro-2H-pyran-2-carboxylicacid
CID 101061009
Kribelloside A
CID 139589419
Kribelloside B
CID 139589420
Kribelloside C
CID 139589421
Kribelloside D
CID 139589422
(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[5,5,5-trideuterio-2-(3,3,3-trideuteriopropyl)pentanoyl]oxyoxane-2-carboxylic acid
CID 71752850
2-Deoxy-2-(2-oxopropyl)-D-glucopyranose
CID 46222972
2,3,4,6-Tetraacetyl-beta-d-glucopyranose
CID 18646882

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-1-one (CID 54320909) is 2-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-1-one is CC(C)C(=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-1-one?
The InChIKey is SRPBABUZXARHMM-ICHFNJPQSA-N. The full InChI is InChI=1S/C9H16O6/c1-3(2)4(10)8-6(12)5(11)7(13)9(14)15-8/h3,5-9,11-14H,1-2H3/t5-,6+,7+,8+,9?/m0/s1.
What are the key properties of 2-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-1-one?
2-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-1-one has a molecular weight of 220.22 g/mol, XLogP of -1.99, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-1-one is sourced from PubChem (CID 54320909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).