2-octyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol

C15H28O6 — CID 553351

IUPAC2-octyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
SMILESCCCCCCCCC1OCC2OC(O)C(O)C(O)C2O1
InChIInChI=1S/C15H28O6/c1-2-3-4-5-6-7-8-11-19-9-10-14(21-11)12(16)13(17)15(18)20-10/h10-18H,2-9H2,1H3
InChIKeyMEFXSOYWTORDNW-UHFFFAOYSA-N
MW304.38 g/mol
LogP0.92
Rot. Bonds7

About 2-octyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol

2-octyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol (PubChem CID 553351) has the molecular formula C15H28O6 and a molecular weight of 304.38 g/mol. Its IUPAC name is 2-octyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol.

Molecular Properties

Compound Name2-octyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
PubChem CID553351
Molecular FormulaC15H28O6
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Name2-octyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
SMILESCCCCCCCCC1OCC2OC(O)C(O)C(O)C2O1
InChIInChI=1S/C15H28O6/c1-2-3-4-5-6-7-8-11-19-9-10-14(21-11)12(16)13(17)15(18)20-10/h10-18H,2-9H2,1H3
InChIKeyMEFXSOYWTORDNW-UHFFFAOYSA-N
XLogP0.92
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-octyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol with MolForge

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Launch Full Analysis

Related Compounds

(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
(2S,3R)-2-(2-undecyl-1,3-dioxolan-4-yl)oxolane-3,4-diol
CID 140821232
(6S,8aS)-6-ethyl-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 135040662
2-(methoxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6,7-diol
CID 171620819
(2R,4aS,6S,7R,8S,8aS)-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 124811135
(2R,4S)-4-methyl-2-nonyl-1,3-dioxolane
CID 76959551
(2S,4S)-2-hexyl-4-methyl-1,3-dioxolane
CID 36690472
(2S,4R)-4-methyl-2-nonyl-1,3-dioxolane
CID 76959550
(2R,4R)-4-methyl-2-octyl-1,3-dioxolane
CID 76956297
1-(2-undecyl-1,3-dioxolan-4-yl)ethane-1,2-diol
CID 13379201
2-pentadecyl-4-propan-2-yl-1,3-dioxolane
CID 575374
2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6,7-diol
CID 171620816

Frequently Asked Questions

What is the IUPAC name of 2-octyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol?
The IUPAC name of 2-octyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol (CID 553351) is 2-octyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol.
What is the SMILES notation for 2-octyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol?
The canonical SMILES for 2-octyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol is CCCCCCCCC1OCC2OC(O)C(O)C(O)C2O1.
What is the InChIKey of 2-octyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol?
The InChIKey is MEFXSOYWTORDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O6/c1-2-3-4-5-6-7-8-11-19-9-10-14(21-11)12(16)13(17)15(18)20-10/h10-18H,2-9H2,1H3.
What are the key properties of 2-octyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol?
2-octyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol has a molecular weight of 304.38 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol is sourced from PubChem (CID 553351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).