(2R,3R,4aR,5R,7R,8R,8aS)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5,8-diol

C12H22O8 — CID 90902374

IUPAC(2R,3R,4aR,5R,7R,8R,8aS)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5,8-diol
SMILESCO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)[C@H](O)[C@@H](CO)O[C@H]2O
InChIInChI=1S/C12H22O8/c1-11(16-3)12(2,17-4)20-9-8(19-11)7(14)6(5-13)18-10(9)15/h6-10,13-15H,5H2,1-4H3/t6-,7-,8+,9-,10-,11-,12-/m1/s1
InChIKeyJTZIKYNREGAHSS-HTWMRFIXSA-N
MW294.30 g/mol
LogP-1.43
Rot. Bonds3

About (2R,3R,4aR,5R,7R,8R,8aS)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5,8-diol

(2R,3R,4aR,5R,7R,8R,8aS)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5,8-diol (PubChem CID 90902374) has the molecular formula C12H22O8 and a molecular weight of 294.30 g/mol. Its IUPAC name is (2R,3R,4aR,5R,7R,8R,8aS)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5,8-diol.

Molecular Properties

Compound Name(2R,3R,4aR,5R,7R,8R,8aS)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5,8-diol
PubChem CID90902374
Molecular FormulaC12H22O8
Molecular Weight294.30 g/mol
Exact Mass294.13
IUPAC Name(2R,3R,4aR,5R,7R,8R,8aS)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5,8-diol
SMILESCO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)[C@H](O)[C@@H](CO)O[C@H]2O
InChIInChI=1S/C12H22O8/c1-11(16-3)12(2,17-4)20-9-8(19-11)7(14)6(5-13)18-10(9)15/h6-10,13-15H,5H2,1-4H3/t6-,7-,8+,9-,10-,11-,12-/m1/s1
InChIKeyJTZIKYNREGAHSS-HTWMRFIXSA-N
XLogP-1.43
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4aR,5R,7R,8R,8aS)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5,8-diol with MolForge

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Related Compounds

(2S,3S,4aR,5R,7S,8R,8aR)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
CID 10828595
(1R,3S,5R,6R,8S,10R,12S,13S)-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecane-2,9-diol
CID 11732292
(1S,2S,4S,5S,7R,8R,9R,10R,12S,13S)-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecane-8,9-diol
CID 11004093
(3aR,8R)-7-(hydroxymethyl)-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepine-4,8-diol
CID 71171830
[(2S,3S,4aR,5R,7S,8S,8aR)-8-hydroxy-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 44606978
sodium [(2S,3S,4aR,5R,7S,8S,8aR)-8-hydroxy-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 44606977
(2S)-4-(hydroxymethyl)oxetane-2,3-diol
CID 130341188
(2R,3S,4R,5R,6S)-6-(hydroxymethyl)-3-methoxyoxane-2,4,5-triol
CID 67720038
(3R,4S,5R,6R)-6-(hydroxy(113C)methyl)-4-methoxyoxane-2,3,5-triol
CID 90472763
(2R,3S,4R,5R,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol
CID 97050066
(2S,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)-4-methoxy(2,3,4,5,6-13C5)oxane-2,3,5-triol
CID 171713800
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol
CID 102594811

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aR,5R,7R,8R,8aS)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5,8-diol?
The IUPAC name of (2R,3R,4aR,5R,7R,8R,8aS)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5,8-diol (CID 90902374) is (2R,3R,4aR,5R,7R,8R,8aS)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5,8-diol.
What is the SMILES notation for (2R,3R,4aR,5R,7R,8R,8aS)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5,8-diol?
The canonical SMILES for (2R,3R,4aR,5R,7R,8R,8aS)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5,8-diol is CO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)[C@H](O)[C@@H](CO)O[C@H]2O.
What is the InChIKey of (2R,3R,4aR,5R,7R,8R,8aS)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5,8-diol?
The InChIKey is JTZIKYNREGAHSS-HTWMRFIXSA-N. The full InChI is InChI=1S/C12H22O8/c1-11(16-3)12(2,17-4)20-9-8(19-11)7(14)6(5-13)18-10(9)15/h6-10,13-15H,5H2,1-4H3/t6-,7-,8+,9-,10-,11-,12-/m1/s1.
What are the key properties of (2R,3R,4aR,5R,7R,8R,8aS)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5,8-diol?
(2R,3R,4aR,5R,7R,8R,8aS)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5,8-diol has a molecular weight of 294.30 g/mol, XLogP of -1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aR,5R,7R,8R,8aS)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5,8-diol is sourced from PubChem (CID 90902374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).