(2R,3R,4R,5S)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]hexane-1,2,3,4,5,6-hexol

C12H24O11 — CID 67687878

IUPAC(2R,3R,4R,5S)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]hexane-1,2,3,4,5,6-hexol
SMILESOC[C@@H](O)[C@@](O)([C@H](O)[C@@H](O)CO)[C@]1(O)[C@@H](O)CO[C@H](CO)[C@@H]1O
InChIInChI=1S/C12H24O11/c13-1-5(16)9(19)11(21,7(17)3-15)12(22)8(18)4-23-6(2-14)10(12)20/h5-10,13-22H,1-4H2/t5-,6+,7+,8-,9+,10-,11+,12-/m0/s1
InChIKeySTYJWXDZDREIEC-XMNNMNMZSA-N
MW344.31 g/mol
LogP-6.37
Rot. Bonds7

About (2R,3R,4R,5S)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]hexane-1,2,3,4,5,6-hexol

(2R,3R,4R,5S)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]hexane-1,2,3,4,5,6-hexol (PubChem CID 67687878) has the molecular formula C12H24O11 and a molecular weight of 344.31 g/mol. Its IUPAC name is (2R,3R,4R,5S)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]hexane-1,2,3,4,5,6-hexol
PubChem CID67687878
Molecular FormulaC12H24O11
Molecular Weight344.31 g/mol
Exact Mass344.13
IUPAC Name(2R,3R,4R,5S)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]hexane-1,2,3,4,5,6-hexol
SMILESOC[C@@H](O)[C@@](O)([C@H](O)[C@@H](O)CO)[C@]1(O)[C@@H](O)CO[C@H](CO)[C@@H]1O
InChIInChI=1S/C12H24O11/c13-1-5(16)9(19)11(21,7(17)3-15)12(22)8(18)4-23-6(2-14)10(12)20/h5-10,13-22H,1-4H2/t5-,6+,7+,8-,9+,10-,11+,12-/m0/s1
InChIKeySTYJWXDZDREIEC-XMNNMNMZSA-N
XLogP-6.37
TPSA211.53 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500344.31
LogP ≤ 5-6.37
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

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

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Related Compounds

(2R,4R,5S)-2-(hydroxymethyl)-4-methyloxane-3,4,5-triol
CID 91029782
(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,3S,4S,5S)-2-(hydroxymethyl)-4-(4-methoxyphenyl)oxane-3,4,5-triol
CID 57314036
(2R,3S,4S,5S)-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxane-3,4,5-triol
CID 57006905
(1R,4R,5S,8S)-6-(hydroxymethyl)-2,7-dioxabicyclo[3.2.1]octane-4,5,8-triol
CID 131201440
(2S,3R,4S,5R)-4-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 130874602
(2R,3R,4R,5R)-3-methylhexane-1,2,3,4,5,6-hexol
CID 54330413
(3R,4R)-2-(hydroxymethyl)-4-methyloxolane-3,4-diol
CID 91418847
(2R,3R,4R)-2-(hydroxymethyl)-4-methyloxolane-3,4-diol
CID 91038054
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 70436487
(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol;1H-indole
CID 66738003
CID 87157763
CID 87157763

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]hexane-1,2,3,4,5,6-hexol?
The IUPAC name of (2R,3R,4R,5S)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]hexane-1,2,3,4,5,6-hexol (CID 67687878) is (2R,3R,4R,5S)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2R,3R,4R,5S)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2R,3R,4R,5S)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]hexane-1,2,3,4,5,6-hexol is OC[C@@H](O)[C@@](O)([C@H](O)[C@@H](O)CO)[C@]1(O)[C@@H](O)CO[C@H](CO)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]hexane-1,2,3,4,5,6-hexol?
The InChIKey is STYJWXDZDREIEC-XMNNMNMZSA-N. The full InChI is InChI=1S/C12H24O11/c13-1-5(16)9(19)11(21,7(17)3-15)12(22)8(18)4-23-6(2-14)10(12)20/h5-10,13-22H,1-4H2/t5-,6+,7+,8-,9+,10-,11+,12-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]hexane-1,2,3,4,5,6-hexol?
(2R,3R,4R,5S)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]hexane-1,2,3,4,5,6-hexol has a molecular weight of 344.31 g/mol, XLogP of -6.37, 7 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-3-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 67687878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).