(4aR,6R,7R,8R,8aR)-2-phenyl-6-undeca-2,4-diynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C24H30O6 — CID 132606804

IUPAC(4aR,6R,7R,8R,8aR)-2-phenyl-6-undeca-2,4-diynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCCCCCCC#CC#CCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C24H30O6/c1-2-3-4-5-6-7-8-9-13-16-27-24-21(26)20(25)22-19(29-24)17-28-23(30-22)18-14-11-10-12-15-18/h10-12,14-15,19-26H,2-6,16-17H2,1H3/t19-,20-,21-,22+,23?,24-/m1/s1
InChIKeyJCGORXGDWFYZSV-XTWNYSIHSA-N
MW414.50 g/mol
LogP2.54
Rot. Bonds7

About (4aR,6R,7R,8R,8aR)-2-phenyl-6-undeca-2,4-diynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(4aR,6R,7R,8R,8aR)-2-phenyl-6-undeca-2,4-diynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 132606804) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is (4aR,6R,7R,8R,8aR)-2-phenyl-6-undeca-2,4-diynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name(4aR,6R,7R,8R,8aR)-2-phenyl-6-undeca-2,4-diynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID132606804
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name(4aR,6R,7R,8R,8aR)-2-phenyl-6-undeca-2,4-diynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESCCCCCCC#CC#CCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C24H30O6/c1-2-3-4-5-6-7-8-9-13-16-27-24-21(26)20(25)22-19(29-24)17-28-23(30-22)18-14-11-10-12-15-18/h10-12,14-15,19-26H,2-6,16-17H2,1H3/t19-,20-,21-,22+,23?,24-/m1/s1
InChIKeyJCGORXGDWFYZSV-XTWNYSIHSA-N
XLogP2.54
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aR,6R,7R,8R,8aR)-2-phenyl-6-undeca-2,4-diynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol with MolForge

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Related Compounds

6-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 73455690
[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tricosa-10,12-diynoate
CID 11685869
(4aR,7R,8R,8aR)-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 91030531
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10468969
(2R,4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 643246
(2R,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 906007
(2S,4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 86316912
(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11168312
(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 93477372
(6S,8S,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 172641706
(2R,4aR,6S,7S,8R,8aS)-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;dibutyltin
CID 10745580
[(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] deca-4,6-diynoate
CID 11640519

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8R,8aR)-2-phenyl-6-undeca-2,4-diynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of (4aR,6R,7R,8R,8aR)-2-phenyl-6-undeca-2,4-diynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 132606804) is (4aR,6R,7R,8R,8aR)-2-phenyl-6-undeca-2,4-diynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for (4aR,6R,7R,8R,8aR)-2-phenyl-6-undeca-2,4-diynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for (4aR,6R,7R,8R,8aR)-2-phenyl-6-undeca-2,4-diynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is CCCCCCC#CC#CCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](O)[C@H]1O.
What is the InChIKey of (4aR,6R,7R,8R,8aR)-2-phenyl-6-undeca-2,4-diynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is JCGORXGDWFYZSV-XTWNYSIHSA-N. The full InChI is InChI=1S/C24H30O6/c1-2-3-4-5-6-7-8-9-13-16-27-24-21(26)20(25)22-19(29-24)17-28-23(30-22)18-14-11-10-12-15-18/h10-12,14-15,19-26H,2-6,16-17H2,1H3/t19-,20-,21-,22+,23?,24-/m1/s1.
What are the key properties of (4aR,6R,7R,8R,8aR)-2-phenyl-6-undeca-2,4-diynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
(4aR,6R,7R,8R,8aR)-2-phenyl-6-undeca-2,4-diynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 414.50 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,8R,8aR)-2-phenyl-6-undeca-2,4-diynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 132606804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).