1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone

C8H14O7 — CID 140998666

IUPAC1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
SMILESCC(=O)[C@@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H14O7/c1-3(10)8(14)7(13)6(12)5(11)4(2-9)15-8/h4-7,9,11-14H,2H2,1H3/t4-,5+,6+,7-,8-/m1/s1
InChIKeySCBJZDPIRGXHFV-DWOUCZDBSA-N
MW222.19 g/mol
LogP-3.26
Rot. Bonds2

About 1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone

1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone (PubChem CID 140998666) has the molecular formula C8H14O7 and a molecular weight of 222.19 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
PubChem CID140998666
Molecular FormulaC8H14O7
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
SMILESCC(=O)[C@@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H14O7/c1-3(10)8(14)7(13)6(12)5(11)4(2-9)15-8/h4-7,9,11-14H,2H2,1H3/t4-,5+,6+,7-,8-/m1/s1
InChIKeySCBJZDPIRGXHFV-DWOUCZDBSA-N
XLogP-3.26
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 5-3.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone with MolForge

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Related Compounds

(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide
CID 46936467
3-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoic acid
CID 90778889
1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone
CID 141355498
1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid
CID 141008543
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate
CID 67642671
(2S,4S,5S)-6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol
CID 118591755
1-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]ethanone
CID 141190126
6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol;methane
CID 162165595
(3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-sulfonic acid
CID 166033866
sulfuric acid;N-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 141457173
1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140653624
1-[(3R,4S,5S,6R)-2-bromo-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
CID 141213691

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone?
The IUPAC name of 1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone (CID 140998666) is 1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone is CC(=O)[C@@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone?
The InChIKey is SCBJZDPIRGXHFV-DWOUCZDBSA-N. The full InChI is InChI=1S/C8H14O7/c1-3(10)8(14)7(13)6(12)5(11)4(2-9)15-8/h4-7,9,11-14H,2H2,1H3/t4-,5+,6+,7-,8-/m1/s1.
What are the key properties of 1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone?
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone has a molecular weight of 222.19 g/mol, XLogP of -3.26, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone is sourced from PubChem (CID 140998666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).