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

C12H22O12 — CID 175420137

IUPAC(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@@H](O[C@@]2(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H22O12/c13-1-3-5(15)7(17)9(19)11(22-3)24-12(21)10(20)8(18)6(16)4(2-14)23-12/h3-11,13-21H,1-2H2/t3-,4-,5+,6+,7+,8+,9+,10-,11+,12+/m1/s1
InChIKeyMSTHZTIDXJFNJI-NJEDTHRPSA-N
MW358.30 g/mol
LogP-6.08
Rot. Bonds4

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

(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol (PubChem CID 175420137) has the molecular formula C12H22O12 and a molecular weight of 358.30 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol
PubChem CID175420137
Molecular FormulaC12H22O12
Molecular Weight358.30 g/mol
Exact Mass358.11
IUPAC Name(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@@H](O[C@@]2(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H22O12/c13-1-3-5(15)7(17)9(19)11(22-3)24-12(21)10(20)8(18)6(16)4(2-14)23-12/h3-11,13-21H,1-2H2/t3-,4-,5+,6+,7+,8+,9+,10-,11+,12+/m1/s1
InChIKeyMSTHZTIDXJFNJI-NJEDTHRPSA-N
XLogP-6.08
TPSA209.76 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500358.30
LogP ≤ 5-6.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(2-methylpropyl)oxolan-2-yl]oxyoxane-3,4,5-triol
CID 121356773
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol
CID 57317456
2-[3,4-dihydroxy-5-(hydroxymethyl)-2-[[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78391302
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 173264286
2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170923599
(3R,4S,5R,6R)-2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6326101
(3S,4R,5R,6S)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 156614239
(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 94011386
(2S,3S,4S,5S,6R)-2-methoxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 171126940
(2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R)-2-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 20841988
(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;molecular nitrogen
CID 141027968
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;ethane-1,2-diol
CID 69428885

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol (CID 175420137) is (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol is OC[C@H]1O[C@@H](O[C@@]2(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol?
The InChIKey is MSTHZTIDXJFNJI-NJEDTHRPSA-N. The full InChI is InChI=1S/C12H22O12/c13-1-3-5(15)7(17)9(19)11(22-3)24-12(21)10(20)8(18)6(16)4(2-14)23-12/h3-11,13-21H,1-2H2/t3-,4-,5+,6+,7+,8+,9+,10-,11+,12+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol?
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol has a molecular weight of 358.30 g/mol, XLogP of -6.08, 4 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol is sourced from PubChem (CID 175420137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).