2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;2-(4-methylphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol

C20H26O8 — CID 165074829

IUPAC2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;2-(4-methylphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCc1ccc(C2OCC3OC=CC(O)C3O2)cc1.OCC1OC=CC(O)C1O
InChIInChI=1S/C14H16O4.C6H10O4/c1-9-2-4-10(5-3-9)14-17-8-12-13(18-14)11(15)6-7-16-12;7-3-5-6(9)4(8)1-2-10-5/h2-7,11-15H,8H2,1H3;1-2,4-9H,3H2
InChIKeyUDAIPGHNNIIRJJ-UHFFFAOYSA-N
MW394.42 g/mol
LogP0.30
Rot. Bonds2

About 2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;2-(4-methylphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol

2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;2-(4-methylphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 165074829) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;2-(4-methylphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;2-(4-methylphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID165074829
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Name2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;2-(4-methylphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCc1ccc(C2OCC3OC=CC(O)C3O2)cc1.OCC1OC=CC(O)C1O
InChIInChI=1S/C14H16O4.C6H10O4/c1-9-2-4-10(5-3-9)14-17-8-12-13(18-14)11(15)6-7-16-12;7-3-5-6(9)4(8)1-2-10-5/h2-7,11-15H,8H2,1H3;1-2,4-9H,3H2
InChIKeyUDAIPGHNNIIRJJ-UHFFFAOYSA-N
XLogP0.30
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;2-(4-methylphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol with MolForge

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Related Compounds

(2R,4aR,8S,8aS)-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 11053563
(6R,8R,8aS)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 91240292
(3S,4R)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;methane
CID 159753385
[(2R,4R,4aS,6R,8aS)-2,6-bis(3,4-dimethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methanol
CID 129412483
(2R,3S,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)-3,6-dihydro-2H-pyran-3-ol
CID 101460016
[(2R,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-(4-methylphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 4-methylbenzoate
CID 59501799
(2R,5S)-5-[[(6S,8aS)-7,8-dihydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4-triol
CID 134839378
6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 73033462
[(2R,4aR,8S,8aR)-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-(bromomethyl)-dimethylsilane
CID 10022960
(4aR,8S,8aS)-2-phenyl-8-phenylmethoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 14332314
(7S,8R)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 44514113
(2R,5S)-5-[[(6S,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4-triol
CID 134839377

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;2-(4-methylphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of 2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;2-(4-methylphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 165074829) is 2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;2-(4-methylphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for 2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;2-(4-methylphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for 2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;2-(4-methylphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol is Cc1ccc(C2OCC3OC=CC(O)C3O2)cc1.OCC1OC=CC(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;2-(4-methylphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is UDAIPGHNNIIRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4.C6H10O4/c1-9-2-4-10(5-3-9)14-17-8-12-13(18-14)11(15)6-7-16-12;7-3-5-6(9)4(8)1-2-10-5/h2-7,11-15H,8H2,1H3;1-2,4-9H,3H2.
What are the key properties of 2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;2-(4-methylphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;2-(4-methylphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 394.42 g/mol, XLogP of 0.30, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol;2-(4-methylphenyl)-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 165074829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).