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

C12H22O11 — CID 122386513

IUPAC(3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@H]([C@]2(O)[C@H](O)[C@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O11/c13-1-3-5(15)6(16)7(17)10(22-3)12(21)4(2-14)23-11(20)8(18)9(12)19/h3-11,13-21H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11?,12-/m1/s1
InChIKeyINBROGDRJBCDBR-DIHMOEJRSA-N
MW342.30 g/mol
LogP-6.01
Rot. Bonds3

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

(3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol (PubChem CID 122386513) has the molecular formula C12H22O11 and a molecular weight of 342.30 g/mol. Its IUPAC name is (3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
PubChem CID122386513
Molecular FormulaC12H22O11
Molecular Weight342.30 g/mol
Exact Mass342.12
IUPAC Name(3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@H]([C@]2(O)[C@H](O)[C@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O11/c13-1-3-5(15)6(16)7(17)10(22-3)12(21)4(2-14)23-11(20)8(18)9(12)19/h3-11,13-21H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11?,12-/m1/s1
InChIKeyINBROGDRJBCDBR-DIHMOEJRSA-N
XLogP-6.01
TPSA200.53 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500342.30
LogP ≤ 5-6.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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

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Related Compounds

(3S,4S,5R,6S)-6-(hydroxymethyl)-5-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
CID 175006959
(2R,3S,4S,5S,6S)-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
CID 70500752
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 129386065
(3S,4R,5R,6R)-6-(hydroxymethyl)-4-[(2R,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
CID 69474351
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-octoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 57141138
(2S,3R,4R,5R,6S)-6-(hydroxymethyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
CID 173117466
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 175303610
(3R,4R,5R,6R)-5-amino-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 175530729
(2S,3S,4S,5S,6R)-2-[(2S,3R,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
CID 91309652
(2R,3R,4R,5R)-2-(hydroxymethyl)-4,5-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 57076968
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971007

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol?
The IUPAC name of (3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol (CID 122386513) is (3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol?
The canonical SMILES for (3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol is OC[C@H]1O[C@H]([C@]2(O)[C@H](O)[C@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol?
The InChIKey is INBROGDRJBCDBR-DIHMOEJRSA-N. The full InChI is InChI=1S/C12H22O11/c13-1-3-5(15)6(16)7(17)10(22-3)12(21)4(2-14)23-11(20)8(18)9(12)19/h3-11,13-21H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11?,12-/m1/s1.
What are the key properties of (3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol?
(3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol has a molecular weight of 342.30 g/mol, XLogP of -6.01, 3 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 122386513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).