6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C15H26O12 — CID 126968656

IUPAC6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCOC1(C)OCC2OC(O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@H]3O)C(O)C(O)C2O1
InChIInChI=1S/C15H26O12/c1-14(22-2)23-4-7-11(26-14)9(19)10(20)13(24-7)27-15(5-17)12(21)8(18)6(3-16)25-15/h6-13,16-21H,3-5H2,1-2H3/t6-,7?,8-,9?,10?,11?,12-,13?,14?,15+/m1/s1
InChIKeyGPHQAYOJGDRUCF-BEWOKVDZSA-N
MW398.36 g/mol
LogP-4.01
Rot. Bonds5

About 6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 126968656) has the molecular formula C15H26O12 and a molecular weight of 398.36 g/mol. Its IUPAC name is 6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID126968656
Molecular FormulaC15H26O12
Molecular Weight398.36 g/mol
Exact Mass398.14
IUPAC Name6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCOC1(C)OCC2OC(O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@H]3O)C(O)C(O)C2O1
InChIInChI=1S/C15H26O12/c1-14(22-2)23-4-7-11(26-14)9(19)10(20)13(24-7)27-15(5-17)12(21)8(18)6(3-16)25-15/h6-13,16-21H,3-5H2,1-2H3/t6-,7?,8-,9?,10?,11?,12-,13?,14?,15+/m1/s1
InChIKeyGPHQAYOJGDRUCF-BEWOKVDZSA-N
XLogP-4.01
TPSA176.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500398.36
LogP ≤ 5-4.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol with MolForge

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Related Compounds

(2S,4aR,6R,7R,8R,8aS)-6-[[(2S,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11004929
(2S,3S,4S,5R,6S)-6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxane-2,3,4,5-tetrol
CID 163199414
(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
(2R,4S,5S)-2-[(2S,3R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-methyloxane-3,4,5-triol
CID 71024599
[(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 91850704
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol;iron
CID 174969776
(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
(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

Frequently Asked Questions

What is the IUPAC name of 6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of 6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 126968656) is 6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for 6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for 6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is COC1(C)OCC2OC(O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@H]3O)C(O)C(O)C2O1.
What is the InChIKey of 6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is GPHQAYOJGDRUCF-BEWOKVDZSA-N. The full InChI is InChI=1S/C15H26O12/c1-14(22-2)23-4-7-11(26-14)9(19)10(20)13(24-7)27-15(5-17)12(21)8(18)6(3-16)25-15/h6-13,16-21H,3-5H2,1-2H3/t6-,7?,8-,9?,10?,11?,12-,13?,14?,15+/m1/s1.
What are the key properties of 6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 398.36 g/mol, XLogP of -4.01, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 126968656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).