(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one

C18H32O16 — CID 141038999

IUPAC(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one
SMILESO=C(C1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@](O)(C1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C18H32O16/c19-1-4(22)7(23)15(30)18(32,17-13(29)11(27)9(25)6(3-21)34-17)16(31)14-12(28)10(26)8(24)5(2-20)33-14/h4-15,17,19-30,32H,1-3H2/t4-,5-,6-,7+,8-,9-,10-,11-,12+,13-,14?,15+,17?,18-/m1/s1
InChIKeyDDRAHQUGNCLHIU-FZVVDRLRSA-N
MW504.44 g/mol
LogP-8.95
Rot. Bonds9

About (2S,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one

(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one (PubChem CID 141038999) has the molecular formula C18H32O16 and a molecular weight of 504.44 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one
PubChem CID141038999
Molecular FormulaC18H32O16
Molecular Weight504.44 g/mol
Exact Mass504.17
IUPAC Name(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one
SMILESO=C(C1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@](O)(C1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C18H32O16/c19-1-4(22)7(23)15(30)18(32,17-13(29)11(27)9(25)6(3-21)34-17)16(31)14-12(28)10(26)8(24)5(2-20)33-14/h4-15,17,19-30,32H,1-3H2/t4-,5-,6-,7+,8-,9-,10-,11-,12+,13-,14?,15+,17?,18-/m1/s1
InChIKeyDDRAHQUGNCLHIU-FZVVDRLRSA-N
XLogP-8.95
TPSA298.52 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 5-8.95
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

Analyze (2S,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one with MolForge

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Related Compounds

2,3,4,5,6-pentahydroxy-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanal
CID 175066390
(2R,3R,4R)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxypentan-1-one
CID 69295078
2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one
CID 174939812
(2S,3R,4R,5R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol
CID 91573212
(2R,3R,4R)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5-tetrahydroxypentan-1-one
CID 142629035
(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 175420353
N-[(3R,4R,5S,6R)-2-[(2R,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 68716010
N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxo-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-2-yl]acetamide
CID 56619494
hexane-1,2,3,4,5,6-hexol;1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol
CID 174522135
2,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanal
CID 134204645
[(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
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one
CID 91124474

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one?
The IUPAC name of (2S,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one (CID 141038999) is (2S,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one.
What is the SMILES notation for (2S,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one?
The canonical SMILES for (2S,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one is O=C(C1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@](O)(C1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one?
The InChIKey is DDRAHQUGNCLHIU-FZVVDRLRSA-N. The full InChI is InChI=1S/C18H32O16/c19-1-4(22)7(23)15(30)18(32,17-13(29)11(27)9(25)6(3-21)34-17)16(31)14-12(28)10(26)8(24)5(2-20)33-14/h4-15,17,19-30,32H,1-3H2/t4-,5-,6-,7+,8-,9-,10-,11-,12+,13-,14?,15+,17?,18-/m1/s1.
What are the key properties of (2S,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one?
(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one has a molecular weight of 504.44 g/mol, XLogP of -8.95, 9 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one is sourced from PubChem (CID 141038999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).