[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

C12H22O12 — CID 174775232

IUPAC[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C(OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O12/c13-1-3(15)5(16)7(18)9(20)11(22)24-12-10(21)8(19)6(17)4(2-14)23-12/h3-10,12-21H,1-2H2/t3-,4-,5-,6+,7+,8+,9+,10-,12?/m1/s1
InChIKeyUEOKOJKFUDASLI-WXZLILOSSA-N
MW358.30 g/mol
LogP-6.23
Rot. Bonds7

About [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 174775232) has the molecular formula C12H22O12 and a molecular weight of 358.30 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID174775232
Molecular FormulaC12H22O12
Molecular Weight358.30 g/mol
Exact Mass358.11
IUPAC Name[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C(OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O12/c13-1-3(15)5(16)7(18)9(20)11(22)24-12-10(21)8(19)6(17)4(2-14)23-12/h3-10,12-21H,1-2H2/t3-,4-,5-,6+,7+,8+,9+,10-,12?/m1/s1
InChIKeyUEOKOJKFUDASLI-WXZLILOSSA-N
XLogP-6.23
TPSA217.60 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500358.30
LogP ≤ 5-6.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate with MolForge

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Related Compounds

4-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 175294305
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-amino-3-hydroxypropanoate
CID 21307880
(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 70270897
(3S,4R)-3,4,5,6-tetrahydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 54118793
(2S,3R,4S,5S)-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 158355738
(3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 70822967
(2S,3S,4R,5R)-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 98047598
6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 160747634
calcium;2,3,4,5,6-pentahydroxyhexanoate;2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
CID 10077168
[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate
CID 58429895
bis[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] carbonate
CID 174841620
(2S,3R,4R)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,3,5-tetrol
CID 91862445

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (CID 174775232) is [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is O=C(OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is UEOKOJKFUDASLI-WXZLILOSSA-N. The full InChI is InChI=1S/C12H22O12/c13-1-3(15)5(16)7(18)9(20)11(22)24-12-10(21)8(19)6(17)4(2-14)23-12/h3-10,12-21H,1-2H2/t3-,4-,5-,6+,7+,8+,9+,10-,12?/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 358.30 g/mol, XLogP of -6.23, 7 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 174775232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).