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

C12H22O11 — CID 68808060

IUPAC(3S,4R,5R)-1,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-2-one
SMILESO=C(CO)[C@@H](O)[C@](O)([C@H](O)CO)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O11/c13-1-4(16)10(21)12(22,6(17)3-15)11-9(20)8(19)7(18)5(2-14)23-11/h5-11,13-15,17-22H,1-3H2/t5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
InChIKeyYPKOIFVWMRXCKQ-VGEDYCIUSA-N
MW342.30 g/mol
LogP-6.16
Rot. Bonds7

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

(3S,4R,5R)-1,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-2-one (PubChem CID 68808060) has the molecular formula C12H22O11 and a molecular weight of 342.30 g/mol. Its IUPAC name is (3S,4R,5R)-1,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-1,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-2-one
PubChem CID68808060
Molecular FormulaC12H22O11
Molecular Weight342.30 g/mol
Exact Mass342.12
IUPAC Name(3S,4R,5R)-1,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-2-one
SMILESO=C(CO)[C@@H](O)[C@](O)([C@H](O)CO)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O11/c13-1-4(16)10(21)12(22,6(17)3-15)11-9(20)8(19)7(18)5(2-14)23-11/h5-11,13-15,17-22H,1-3H2/t5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
InChIKeyYPKOIFVWMRXCKQ-VGEDYCIUSA-N
XLogP-6.16
TPSA208.37 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500342.30
LogP ≤ 5-6.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-1,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-2-one?
The IUPAC name of (3S,4R,5R)-1,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-2-one (CID 68808060) is (3S,4R,5R)-1,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-2-one.
What is the SMILES notation for (3S,4R,5R)-1,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-2-one?
The canonical SMILES for (3S,4R,5R)-1,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-2-one is O=C(CO)[C@@H](O)[C@](O)([C@H](O)CO)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3S,4R,5R)-1,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-2-one?
The InChIKey is YPKOIFVWMRXCKQ-VGEDYCIUSA-N. The full InChI is InChI=1S/C12H22O11/c13-1-4(16)10(21)12(22,6(17)3-15)11-9(20)8(19)7(18)5(2-14)23-11/h5-11,13-15,17-22H,1-3H2/t5-,6-,7+,8+,9-,10-,11-,12-/m1/s1.
What are the key properties of (3S,4R,5R)-1,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-2-one?
(3S,4R,5R)-1,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-2-one has a molecular weight of 342.30 g/mol, XLogP of -6.16, 7 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-1,3,4,5,6-pentahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-2-one is sourced from PubChem (CID 68808060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).