[(2S,4aR,6S,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate

C28H34O8 — CID 11060134

IUPAC[(2S,4aR,6S,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
SMILESC=CCO[C@H]1[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H](Oc2ccc(OC)cc2)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C28H34O8/c1-6-16-31-23-22-21(17-32-25(35-22)18-10-8-7-9-11-18)34-26(24(23)36-27(29)28(2,3)4)33-20-14-12-19(30-5)13-15-20/h6-15,21-26H,1,16-17H2,2-5H3/t21-,22+,23+,24-,25+,26-/m1/s1
InChIKeySJMKTBHGDMNDOP-YGRHAXQVSA-N
MW498.57 g/mol
LogP4.44
Rot. Bonds8

About [(2S,4aR,6S,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate

[(2S,4aR,6S,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate (PubChem CID 11060134) has the molecular formula C28H34O8 and a molecular weight of 498.57 g/mol. Its IUPAC name is [(2S,4aR,6S,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,4aR,6S,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
PubChem CID11060134
Molecular FormulaC28H34O8
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Name[(2S,4aR,6S,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
SMILESC=CCO[C@H]1[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H](Oc2ccc(OC)cc2)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C28H34O8/c1-6-16-31-23-22-21(17-32-25(35-22)18-10-8-7-9-11-18)34-26(24(23)36-27(29)28(2,3)4)33-20-14-12-19(30-5)13-15-20/h6-15,21-26H,1,16-17H2,2-5H3/t21-,22+,23+,24-,25+,26-/m1/s1
InChIKeySJMKTBHGDMNDOP-YGRHAXQVSA-N
XLogP4.44
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,4aR,6S,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

6-(4-methoxyphenoxy)-2-phenyl-7-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 75059408
[(2R,4aR,6S,7R,8S,8aR)-6-(4-iodophenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 11124503
[(2R,4aR,6S,7R,8S,8aR)-6-(4-iodophenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] butanoate
CID 11135628
[(2R,4aR,6R,7R,8S,8aR)-2-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methoxy]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 42611704
[(2S,4aR,6S,7R,8S,8aS)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
CID 10984609
(4aR,6R,7S,8S,8aS)-2-phenyl-7-prop-2-enoxy-6-[4-[(4-prop-2-enoxyphenyl)diazenyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 122212391
[(6S,8aS)-7-benzoyloxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 174139244
[(4aR,6R,7R,8S,8aR)-6-[[(4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(2,2-dimethylpropanoyloxy)-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate
CID 101061108
[(2R,4aR,6R,7R,8S,8aR)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-(2,2-dimethylpropanoyloxy)-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate
CID 11331685
(4aR,7R,8R,8aS)-2-(4-methoxyphenyl)-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 102396251
(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 101479255
[(4aR,6R,7R,8S,8aS)-2-phenyl-8-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 91471795

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,6S,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,4aR,6S,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate (CID 11060134) is [(2S,4aR,6S,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,4aR,6S,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,4aR,6S,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate is C=CCO[C@H]1[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H](Oc2ccc(OC)cc2)[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2S,4aR,6S,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate?
The InChIKey is SJMKTBHGDMNDOP-YGRHAXQVSA-N. The full InChI is InChI=1S/C28H34O8/c1-6-16-31-23-22-21(17-32-25(35-22)18-10-8-7-9-11-18)34-26(24(23)36-27(29)28(2,3)4)33-20-14-12-19(30-5)13-15-20/h6-15,21-26H,1,16-17H2,2-5H3/t21-,22+,23+,24-,25+,26-/m1/s1.
What are the key properties of [(2S,4aR,6S,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate?
[(2S,4aR,6S,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate has a molecular weight of 498.57 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,6S,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11060134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).