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

C8H14O5 — CID 164998212

IUPAC1-[(2S,3S,4R,5R,6R)-3,4,6-trihydroxy-5-methyloxan-2-yl]ethanone
SMILESCC(=O)[C@H]1O[C@@H](O)[C@H](C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H14O5/c1-3-5(10)6(11)7(4(2)9)13-8(3)12/h3,5-8,10-12H,1-2H3/t3-,5-,6+,7-,8-/m1/s1
InChIKeyRDMLZSWQSKOLSX-RHROMQPHSA-N
MW190.19 g/mol
LogP-1.35
Rot. Bonds1

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

1-[(2S,3S,4R,5R,6R)-3,4,6-trihydroxy-5-methyloxan-2-yl]ethanone (PubChem CID 164998212) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5R,6R)-3,4,6-trihydroxy-5-methyloxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,4R,5R,6R)-3,4,6-trihydroxy-5-methyloxan-2-yl]ethanone
PubChem CID164998212
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name1-[(2S,3S,4R,5R,6R)-3,4,6-trihydroxy-5-methyloxan-2-yl]ethanone
SMILESCC(=O)[C@H]1O[C@@H](O)[C@H](C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H14O5/c1-3-5(10)6(11)7(4(2)9)13-8(3)12/h3,5-8,10-12H,1-2H3/t3-,5-,6+,7-,8-/m1/s1
InChIKeyRDMLZSWQSKOLSX-RHROMQPHSA-N
XLogP-1.35
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 ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone
CID 91170856
1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
CID 89099381
(3S,5R,6R)-3,4-dihydroxy-5,6-dimethyloxane-2-carboxylic acid
CID 153382641
1-[(2S,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]ethanone
CID 143417401
(5R)-3,5,6-trimethyloxane-2,4-diol
CID 59897700
actinium;5-hydroxy-N,3,4-trimethyloxolane-2-carboxamide
CID 23377388
(4R,6R)-6-(hydroxymethyl)-3-methyloxane-2,4,5-triol
CID 163424512
(4S,5R)-6-(hydroxymethyl)-3-methyloxane-2,4,5-triol
CID 90196477
[(2S,3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate
CID 101011936
acetyl (2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 140603541
(3S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 89252286
(4S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 122632722

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5R,6R)-3,4,6-trihydroxy-5-methyloxan-2-yl]ethanone?
The IUPAC name of 1-[(2S,3S,4R,5R,6R)-3,4,6-trihydroxy-5-methyloxan-2-yl]ethanone (CID 164998212) is 1-[(2S,3S,4R,5R,6R)-3,4,6-trihydroxy-5-methyloxan-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,4R,5R,6R)-3,4,6-trihydroxy-5-methyloxan-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,4R,5R,6R)-3,4,6-trihydroxy-5-methyloxan-2-yl]ethanone is CC(=O)[C@H]1O[C@@H](O)[C@H](C)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2S,3S,4R,5R,6R)-3,4,6-trihydroxy-5-methyloxan-2-yl]ethanone?
The InChIKey is RDMLZSWQSKOLSX-RHROMQPHSA-N. The full InChI is InChI=1S/C8H14O5/c1-3-5(10)6(11)7(4(2)9)13-8(3)12/h3,5-8,10-12H,1-2H3/t3-,5-,6+,7-,8-/m1/s1.
What are the key properties of 1-[(2S,3S,4R,5R,6R)-3,4,6-trihydroxy-5-methyloxan-2-yl]ethanone?
1-[(2S,3S,4R,5R,6R)-3,4,6-trihydroxy-5-methyloxan-2-yl]ethanone has a molecular weight of 190.19 g/mol, XLogP of -1.35, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5R,6R)-3,4,6-trihydroxy-5-methyloxan-2-yl]ethanone is sourced from PubChem (CID 164998212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).