1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone

C8H14O5 — CID 89099381

IUPAC1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
SMILESCC(=O)C1O[C@H](C)C(O)C(O)[C@@H]1O
InChIInChI=1S/C8H14O5/c1-3(9)8-7(12)6(11)5(10)4(2)13-8/h4-8,10-12H,1-2H3/t4-,5?,6?,7+,8?/m1/s1
InChIKeyKAABDZHOUFIJTQ-HVXQJNDXSA-N
MW190.19 g/mol
LogP-1.55
Rot. Bonds1

About 1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone

1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone (PubChem CID 89099381) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is 1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
PubChem CID89099381
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
SMILESCC(=O)C1O[C@H](C)C(O)C(O)[C@@H]1O
InChIInChI=1S/C8H14O5/c1-3(9)8-7(12)6(11)5(10)4(2)13-8/h4-8,10-12H,1-2H3/t4-,5?,6?,7+,8?/m1/s1
InChIKeyKAABDZHOUFIJTQ-HVXQJNDXSA-N
XLogP-1.55
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 54302978
(3R,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 91138099
1-[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone
CID 91170856
methyl (2S,6S)-3,4,5-trihydroxy-6-methyloxane-2-carboxylate
CID 59974138
1-[(2S,3S,4R,5R,6R)-3,4,6-trihydroxy-5-methyloxan-2-yl]ethanone
CID 164998212
(2R,3R,5S)-2,6-dimethyloxane-3,4,5-triol
CID 90181496
(2S,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol;(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 158942249
[(2S,3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate
CID 101011936
(2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]pentan-1-one
CID 91216486
(2R,3R,4S,5R,6R)-6-methyloxane-2,3,4,5-tetrol;(2R,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol
CID 129314639
CID 171369816
CID 171369816
(3S,4R,5S,6S)-6-methyl(213C)oxane-2,3,4,5-tetrol
CID 101369112

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone?
The IUPAC name of 1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone (CID 89099381) is 1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone.
What is the SMILES notation for 1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone?
The canonical SMILES for 1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone is CC(=O)C1O[C@H](C)C(O)C(O)[C@@H]1O.
What is the InChIKey of 1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone?
The InChIKey is KAABDZHOUFIJTQ-HVXQJNDXSA-N. The full InChI is InChI=1S/C8H14O5/c1-3(9)8-7(12)6(11)5(10)4(2)13-8/h4-8,10-12H,1-2H3/t4-,5?,6?,7+,8?/m1/s1.
What are the key properties of 1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone?
1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone has a molecular weight of 190.19 g/mol, XLogP of -1.55, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone is sourced from PubChem (CID 89099381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).