(6R,8R,8aS)-6-methoxy-2-undecyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C19H36O6 — CID 140821218

IUPAC(6R,8R,8aS)-6-methoxy-2-undecyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCCCCCCCCCCCC1OCC2O[C@@H](OC)C(O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C19H36O6/c1-3-4-5-6-7-8-9-10-11-12-15-23-13-14-18(25-15)16(20)17(21)19(22-2)24-14/h14-21H,3-13H2,1-2H3/t14?,15?,16-,17?,18-,19-/m1/s1
InChIKeyJJXOWYNLBKBHLD-AZZDFHRHSA-N
MW360.49 g/mol
LogP2.74
Rot. Bonds11

About (6R,8R,8aS)-6-methoxy-2-undecyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(6R,8R,8aS)-6-methoxy-2-undecyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 140821218) has the molecular formula C19H36O6 and a molecular weight of 360.49 g/mol. Its IUPAC name is (6R,8R,8aS)-6-methoxy-2-undecyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name(6R,8R,8aS)-6-methoxy-2-undecyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID140821218
Molecular FormulaC19H36O6
Molecular Weight360.49 g/mol
Exact Mass360.25
IUPAC Name(6R,8R,8aS)-6-methoxy-2-undecyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCCCCCCCCCCCC1OCC2O[C@@H](OC)C(O)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C19H36O6/c1-3-4-5-6-7-8-9-10-11-12-15-23-13-14-18(25-15)16(20)17(21)19(22-2)24-14/h14-21H,3-13H2,1-2H3/t14?,15?,16-,17?,18-,19-/m1/s1
InChIKeyJJXOWYNLBKBHLD-AZZDFHRHSA-N
XLogP2.74
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (6R,8R,8aS)-6-methoxy-2-undecyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol with MolForge

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Launch Full Analysis

Related Compounds

2-octyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 553351
(2S,3R)-2-(2-undecyl-1,3-dioxolan-4-yl)oxolane-3,4-diol
CID 140821232
(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)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(2R,4R)-2-tridecyl-1,3-dioxolan-4-yl]oxolan-2-yl]oxy-2-hydroxypropyl] dodecanoate
CID 177377165
(1R,3S,4R,5R)-3-methoxy-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 102212263
(6S,8aS)-6-ethyl-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 135040662
(2R,4S)-4-methyl-2-nonyl-1,3-dioxolane
CID 76959551
(4aR,6S,7R,8R,8aR)-6-methoxy-2-(2,3,4,5,6-pentafluorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 101272898
(2S,4R)-4-methyl-2-nonyl-1,3-dioxolane
CID 76959550
(2R,4R)-4-methyl-2-octyl-1,3-dioxolane
CID 76956297
(1S,3R,4S,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol
CID 124680546
(2S,4S)-2-hexyl-4-methyl-1,3-dioxolane
CID 36690472

Frequently Asked Questions

What is the IUPAC name of (6R,8R,8aS)-6-methoxy-2-undecyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of (6R,8R,8aS)-6-methoxy-2-undecyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 140821218) is (6R,8R,8aS)-6-methoxy-2-undecyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for (6R,8R,8aS)-6-methoxy-2-undecyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for (6R,8R,8aS)-6-methoxy-2-undecyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is CCCCCCCCCCCC1OCC2O[C@@H](OC)C(O)[C@@H](O)[C@@H]2O1.
What is the InChIKey of (6R,8R,8aS)-6-methoxy-2-undecyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is JJXOWYNLBKBHLD-AZZDFHRHSA-N. The full InChI is InChI=1S/C19H36O6/c1-3-4-5-6-7-8-9-10-11-12-15-23-13-14-18(25-15)16(20)17(21)19(22-2)24-14/h14-21H,3-13H2,1-2H3/t14?,15?,16-,17?,18-,19-/m1/s1.
What are the key properties of (6R,8R,8aS)-6-methoxy-2-undecyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
(6R,8R,8aS)-6-methoxy-2-undecyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 360.49 g/mol, XLogP of 2.74, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,8aS)-6-methoxy-2-undecyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 140821218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).