[(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-methylpropanoate

C12H20O7 — CID 177393525

IUPAC[(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-methylpropanoate
SMILESCO[C@H]1O[C@@H]2COCO[C@H]2[C@H](OC(=O)C(C)C)[C@H]1O
InChIInChI=1S/C12H20O7/c1-6(2)11(14)19-10-8(13)12(15-3)18-7-4-16-5-17-9(7)10/h6-10,12-13H,4-5H2,1-3H3/t7-,8-,9-,10-,12+/m1/s1
InChIKeyXHRWBQTVBZVBLV-CDPPZIPSSA-N
MW276.29 g/mol
LogP-0.34
Rot. Bonds3

About [(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-methylpropanoate

[(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-methylpropanoate (PubChem CID 177393525) has the molecular formula C12H20O7 and a molecular weight of 276.29 g/mol. Its IUPAC name is [(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-methylpropanoate
PubChem CID177393525
Molecular FormulaC12H20O7
Molecular Weight276.29 g/mol
Exact Mass276.12
IUPAC Name[(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-methylpropanoate
SMILESCO[C@H]1O[C@@H]2COCO[C@H]2[C@H](OC(=O)C(C)C)[C@H]1O
InChIInChI=1S/C12H20O7/c1-6(2)11(14)19-10-8(13)12(15-3)18-7-4-16-5-17-9(7)10/h6-10,12-13H,4-5H2,1-3H3/t7-,8-,9-,10-,12+/m1/s1
InChIKeyXHRWBQTVBZVBLV-CDPPZIPSSA-N
XLogP-0.34
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 2-methylpropanoate
CID 132992149
(4aR,6R,7R,8S,8aS)-6,7,8-trimethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 11514180
(1R,3S,4R,5R)-3-methoxy-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 102212263
[(4aR,6R,7S,8S,8aR)-7,8-dimethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] trifluoromethanesulfonate
CID 122391441
[(1S,3R,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
CID 93045526
(1S,3R,4S,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol
CID 124680546
(4aR,6S,7R,8R,8aS)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 126761370
[2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
CID 4178515
(4aR,6S,7R,8S,8aS)-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 102240590
[(2S,4aR,6R,7R,8R,8aS)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11188332
CID 90294374
CID 90294374
(8-hydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate
CID 162417242

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-methylpropanoate?
The IUPAC name of [(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-methylpropanoate (CID 177393525) is [(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-methylpropanoate.
What is the SMILES notation for [(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-methylpropanoate?
The canonical SMILES for [(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-methylpropanoate is CO[C@H]1O[C@@H]2COCO[C@H]2[C@H](OC(=O)C(C)C)[C@H]1O.
What is the InChIKey of [(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-methylpropanoate?
The InChIKey is XHRWBQTVBZVBLV-CDPPZIPSSA-N. The full InChI is InChI=1S/C12H20O7/c1-6(2)11(14)19-10-8(13)12(15-3)18-7-4-16-5-17-9(7)10/h6-10,12-13H,4-5H2,1-3H3/t7-,8-,9-,10-,12+/m1/s1.
What are the key properties of [(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-methylpropanoate?
[(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-methylpropanoate has a molecular weight of 276.29 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-methylpropanoate is sourced from PubChem (CID 177393525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).