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

C8H14O6 — CID 25052644

IUPAC1-[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one
SMILESCC(=O)CC1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H14O6/c1-3(9)2-4-5(10)6(11)7(12)8(13)14-4/h4-8,10-13H,2H2,1H3/t4?,5-,6+,7-,8-/m1/s1
InChIKeyFXKIAXAZSBBALO-DRIAHNDOSA-N
MW206.19 g/mol
LogP-2.23
Rot. Bonds2

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

1-[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one (PubChem CID 25052644) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is 1-[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one
PubChem CID25052644
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name1-[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one
SMILESCC(=O)CC1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H14O6/c1-3(9)2-4-5(10)6(11)7(12)8(13)14-4/h4-8,10-13H,2H2,1H3/t4?,5-,6+,7-,8-/m1/s1
InChIKeyFXKIAXAZSBBALO-DRIAHNDOSA-N
XLogP-2.23
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-2.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one
CID 57129266
1-(3,4,5,6-tetrahydroxyoxan-2-yl)propan-2-one
CID 142408059
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
1-[[(2R,3R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]propan-2-one
CID 59046447
1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propan-2-one
CID 70658823
1-[(2R,3S,4R,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]propan-2-one
CID 102214632
(2R,5S)-6-ethyloxane-2,3,4,5-tetrol
CID 163614233
(2S,3R,4S,5S,6R)-6-ethyloxane-2,3,4,5-tetrol
CID 58340219
(2R,6S)-6-ethyloxane-2,3,4,5-tetrol
CID 138718011
(6R)-6-ethyloxane-2,3,4,5-tetrol
CID 59974126
(2S,3S,4S,5S,6R)-6-(methoxymethyl)oxane-2,3,4,5-tetrol
CID 26176683
(2R,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;oxalic acid
CID 11572561

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one?
The IUPAC name of 1-[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one (CID 25052644) is 1-[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one.
What is the SMILES notation for 1-[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one?
The canonical SMILES for 1-[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one is CC(=O)CC1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one?
The InChIKey is FXKIAXAZSBBALO-DRIAHNDOSA-N. The full InChI is InChI=1S/C8H14O6/c1-3(9)2-4-5(10)6(11)7(12)8(13)14-4/h4-8,10-13H,2H2,1H3/t4?,5-,6+,7-,8-/m1/s1.
What are the key properties of 1-[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one?
1-[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one has a molecular weight of 206.19 g/mol, XLogP of -2.23, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-2-one is sourced from PubChem (CID 25052644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).