1-[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone

C7H12O6 — CID 91170856

IUPAC1-[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone
SMILESCC(=O)C1O[C@H](O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H12O6/c1-2(8)6-4(10)3(9)5(11)7(12)13-6/h3-7,9-12H,1H3/t3-,4-,5?,6?,7-/m0/s1
InChIKeyZXTKSWFCRRTTMN-PGCBPSKHSA-N
MW192.17 g/mol
LogP-2.62
Rot. Bonds1

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

1-[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone (PubChem CID 91170856) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is 1-[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone
PubChem CID91170856
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name1-[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone
SMILESCC(=O)C1O[C@H](O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H12O6/c1-2(8)6-4(10)3(9)5(11)7(12)13-6/h3-7,9-12H,1H3/t3-,4-,5?,6?,7-/m0/s1
InChIKeyZXTKSWFCRRTTMN-PGCBPSKHSA-N
XLogP-2.62
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-2.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S,3S,4R,5R,6R)-3,4,6-trihydroxy-5-methyloxan-2-yl]ethanone
CID 164998212
1-[(3S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
CID 89099381
(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
(2R,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 90062883
acetyl (2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 140603541
(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 46173511
(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 7140379
methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 124708413
sodium (2S,3R,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 23664051
(2R,3R,4S,5R,6S)-6-(1-hydroxy-2-methylprop-1-enyl)oxane-2,3,4,5-tetrol
CID 174954911
2-hydroxy-1-[(3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]ethanone
CID 90234479

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone?
The IUPAC name of 1-[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone (CID 91170856) is 1-[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone?
The canonical SMILES for 1-[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone is CC(=O)C1O[C@H](O)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone?
The InChIKey is ZXTKSWFCRRTTMN-PGCBPSKHSA-N. The full InChI is InChI=1S/C7H12O6/c1-2(8)6-4(10)3(9)5(11)7(12)13-6/h3-7,9-12H,1H3/t3-,4-,5?,6?,7-/m0/s1.
What are the key properties of 1-[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone?
1-[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone has a molecular weight of 192.17 g/mol, XLogP of -2.62, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethanone is sourced from PubChem (CID 91170856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).