(3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxocan-2-one

C7H12O6 — CID 118468529

IUPAC(3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxocan-2-one
SMILESO=C1OCC[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H12O6/c8-3-1-2-13-7(12)6(11)5(10)4(3)9/h3-6,8-11H,1-2H2/t3-,4+,5-,6-/m1/s1
InChIKeyKQFRGMNLNKQOCK-JGWLITMVSA-N
MW192.17 g/mol
LogP-2.62
Rot. Bonds

About (3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxocan-2-one

(3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxocan-2-one (PubChem CID 118468529) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is (3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxocan-2-one.

Molecular Properties

Compound Name(3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxocan-2-one
PubChem CID118468529
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name(3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxocan-2-one
SMILESO=C1OCC[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H12O6/c8-3-1-2-13-7(12)6(11)5(10)4(3)9/h3-6,8-11H,1-2H2/t3-,4+,5-,6-/m1/s1
InChIKeyKQFRGMNLNKQOCK-JGWLITMVSA-N
XLogP-2.62
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
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

3,4,5,6-tetrahydroxyoxocan-2-one
CID 174644420
(3R,4S)-4-hydroxy-3-methyloxan-2-one
CID 10654248
(3R,4R)-3-hydroxy-4-methyloxolan-2-one
CID 10953469
(3R,4R)-4-fluoro-3-hydroxyoxolan-2-one
CID 131176048
(3R)-3-hydroxyoxan-2-one
CID 10313119
3-hydroxyoxolan-2-one;3-methyloxolan-2-one
CID 160588436
(1R,2S,3R,4R)-cyclohexane-1,2,3,4-tetrol
CID 10176209
(5S)-3,4,5,6-tetrahydroxyoxan-2-one
CID 135075644
(3R,4S,5R,6S,12R,13R,14S,15R)-3,4,5,6,12,13,14,15-octahydroxy-1,8,10,17-tetraoxaspiro[8.8]heptadecane-2,7,11,16-tetrone
CID 156761670
(4S,4aR,7aS)-4-hydroxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 53362983
cis-(13S,14R)-13,14-dihydroxy-oxacyclohexadecan-2-one
CID 175759796
(3S,4S)-3-hydroxy-4-(hydroxymethyl)oxolan-2-one
CID 131176445

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxocan-2-one?
The IUPAC name of (3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxocan-2-one (CID 118468529) is (3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxocan-2-one.
What is the SMILES notation for (3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxocan-2-one?
The canonical SMILES for (3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxocan-2-one is O=C1OCC[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxocan-2-one?
The InChIKey is KQFRGMNLNKQOCK-JGWLITMVSA-N. The full InChI is InChI=1S/C7H12O6/c8-3-1-2-13-7(12)6(11)5(10)4(3)9/h3-6,8-11H,1-2H2/t3-,4+,5-,6-/m1/s1.
What are the key properties of (3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxocan-2-one?
(3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxocan-2-one has a molecular weight of 192.17 g/mol, XLogP of -2.62, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxocan-2-one is sourced from PubChem (CID 118468529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).