[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxycyclohexyl] acetate

C8H14O6 — CID 71161221

IUPAC[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C8H14O6/c1-3(9)14-8-5(11)2-4(10)6(12)7(8)13/h4-8,10-13H,2H2,1H3/t4-,5+,6+,7-,8-/m0/s1
InChIKeyUXEFOTXTJDXDTG-SHGPDSBTSA-N
MW206.19 g/mol
LogP-2.23
Rot. Bonds1

About [(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxycyclohexyl] acetate

[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxycyclohexyl] acetate (PubChem CID 71161221) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is [(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxycyclohexyl] acetate
PubChem CID71161221
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C8H14O6/c1-3(9)14-8-5(11)2-4(10)6(12)7(8)13/h4-8,10-13H,2H2,1H3/t4-,5+,6+,7-,8-/m0/s1
InChIKeyUXEFOTXTJDXDTG-SHGPDSBTSA-N
XLogP-2.23
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
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

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Related Compounds

(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
(2,3,4-trihydroxycyclopentyl) acetate
CID 14105902
[(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate
CID 102213375
(1R,2R,4S,5S)-4-methoxycyclohexane-1,2,3,5-tetrol
CID 88986238
[(2S,3S,4S,5R)-3,5-dihydroxy-2-methoxyoxan-4-yl] acetate
CID 102251070
[(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 102518583
[(1R,4S,5R,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 101203630
[(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 11128106
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
(4,5-dihydroxy-2-methyloxan-3-yl) acetate
CID 134971555
[(3S,4S,5R,6R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate
CID 91848771
[(3R,4S,5R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate
CID 91847015

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxycyclohexyl] acetate?
The IUPAC name of [(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxycyclohexyl] acetate (CID 71161221) is [(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxycyclohexyl] acetate.
What is the SMILES notation for [(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxycyclohexyl] acetate?
The canonical SMILES for [(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxycyclohexyl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C[C@H]1O.
What is the InChIKey of [(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxycyclohexyl] acetate?
The InChIKey is UXEFOTXTJDXDTG-SHGPDSBTSA-N. The full InChI is InChI=1S/C8H14O6/c1-3(9)14-8-5(11)2-4(10)6(12)7(8)13/h4-8,10-13H,2H2,1H3/t4-,5+,6+,7-,8-/m0/s1.
What are the key properties of [(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxycyclohexyl] acetate?
[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxycyclohexyl] acetate has a molecular weight of 206.19 g/mol, XLogP of -2.23, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxycyclohexyl] acetate is sourced from PubChem (CID 71161221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).