[(2R,4aR,6S,7R,8S,8aR)-7-(2-bromo-2-methylpropanoyl)oxy-2-[2-(2-bromo-2-methylpropanoyl)oxyphenyl]-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-bromo-2-methylpropanoate

C26H33Br3O10 — CID 102099055

IUPAC[(2R,4aR,6S,7R,8S,8aR)-7-(2-bromo-2-methylpropanoyl)oxy-2-[2-(2-bromo-2-methylpropanoyl)oxyphenyl]-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-bromo-2-methylpropanoate
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3OC(=O)C(C)(C)Br)O[C@H]2[C@H](OC(=O)C(C)(C)Br)[C@H]1OC(=O)C(C)(C)Br
InChIInChI=1S/C26H33Br3O10/c1-24(2,27)21(30)36-14-11-9-8-10-13(14)19-34-12-15-16(37-19)17(38-22(31)25(3,4)28)18(20(33-7)35-15)39-23(32)26(5,6)29/h8-11,15-20H,12H2,1-7H3/t15-,16-,17+,18-,19-,20+/m1/s1
InChIKeyLQSGKHLUNJJWIY-FFDFYAMSSA-N
MW745.25 g/mol
LogP4.72
Rot. Bonds8

About [(2R,4aR,6S,7R,8S,8aR)-7-(2-bromo-2-methylpropanoyl)oxy-2-[2-(2-bromo-2-methylpropanoyl)oxyphenyl]-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-bromo-2-methylpropanoate

[(2R,4aR,6S,7R,8S,8aR)-7-(2-bromo-2-methylpropanoyl)oxy-2-[2-(2-bromo-2-methylpropanoyl)oxyphenyl]-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-bromo-2-methylpropanoate (PubChem CID 102099055) has the molecular formula C26H33Br3O10 and a molecular weight of 745.25 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8S,8aR)-7-(2-bromo-2-methylpropanoyl)oxy-2-[2-(2-bromo-2-methylpropanoyl)oxyphenyl]-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name[(2R,4aR,6S,7R,8S,8aR)-7-(2-bromo-2-methylpropanoyl)oxy-2-[2-(2-bromo-2-methylpropanoyl)oxyphenyl]-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-bromo-2-methylpropanoate
PubChem CID102099055
Molecular FormulaC26H33Br3O10
Molecular Weight745.25 g/mol
Exact Mass741.96
IUPAC Name[(2R,4aR,6S,7R,8S,8aR)-7-(2-bromo-2-methylpropanoyl)oxy-2-[2-(2-bromo-2-methylpropanoyl)oxyphenyl]-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-bromo-2-methylpropanoate
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3OC(=O)C(C)(C)Br)O[C@H]2[C@H](OC(=O)C(C)(C)Br)[C@H]1OC(=O)C(C)(C)Br
InChIInChI=1S/C26H33Br3O10/c1-24(2,27)21(30)36-14-11-9-8-10-13(14)19-34-12-15-16(37-19)17(38-22(31)25(3,4)28)18(20(33-7)35-15)39-23(32)26(5,6)29/h8-11,15-20H,12H2,1-7H3/t15-,16-,17+,18-,19-,20+/m1/s1
InChIKeyLQSGKHLUNJJWIY-FFDFYAMSSA-N
XLogP4.72
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.25
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,4aR,6S,7R,8S,8aR)-7-(2-bromo-2-methylpropanoyl)oxy-2-[2-(2-bromo-2-methylpropanoyl)oxyphenyl]-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-bromo-2-methylpropanoate with MolForge

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Related Compounds

[(4aR,6R,7R,8S,8aR)-7-benzoyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11834862
(2S,4aR,6R,7R,8S,8aS)-6,7,8-trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 92843937
[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-8-phenoxycarbothioyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10885853
O-[(4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfanylcarbothioyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methylsulfanylmethanethioate
CID 177460746
[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-2-(3-chlorophenyl)-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11524167
[(4aR,6S,7R,8S,8aR)-6-methoxy-7-(pentylcarbamoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] N-pentylcarbamate
CID 102180517
[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-prop-2-enoxycarbonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 102239262
[2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate
CID 101006572
[(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 102574234
[(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] 2-methylprop-2-enoate
CID 102286772
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-7-(2-bromo-2-methylpropanoyl)oxy-2-[2-(2-bromo-2-methylpropanoyl)oxyphenyl]-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-bromo-2-methylpropanoate?
The IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-7-(2-bromo-2-methylpropanoyl)oxy-2-[2-(2-bromo-2-methylpropanoyl)oxyphenyl]-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-bromo-2-methylpropanoate (CID 102099055) is [(2R,4aR,6S,7R,8S,8aR)-7-(2-bromo-2-methylpropanoyl)oxy-2-[2-(2-bromo-2-methylpropanoyl)oxyphenyl]-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-bromo-2-methylpropanoate.
What is the SMILES notation for [(2R,4aR,6S,7R,8S,8aR)-7-(2-bromo-2-methylpropanoyl)oxy-2-[2-(2-bromo-2-methylpropanoyl)oxyphenyl]-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-bromo-2-methylpropanoate?
The canonical SMILES for [(2R,4aR,6S,7R,8S,8aR)-7-(2-bromo-2-methylpropanoyl)oxy-2-[2-(2-bromo-2-methylpropanoyl)oxyphenyl]-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-bromo-2-methylpropanoate is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3OC(=O)C(C)(C)Br)O[C@H]2[C@H](OC(=O)C(C)(C)Br)[C@H]1OC(=O)C(C)(C)Br.
What is the InChIKey of [(2R,4aR,6S,7R,8S,8aR)-7-(2-bromo-2-methylpropanoyl)oxy-2-[2-(2-bromo-2-methylpropanoyl)oxyphenyl]-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-bromo-2-methylpropanoate?
The InChIKey is LQSGKHLUNJJWIY-FFDFYAMSSA-N. The full InChI is InChI=1S/C26H33Br3O10/c1-24(2,27)21(30)36-14-11-9-8-10-13(14)19-34-12-15-16(37-19)17(38-22(31)25(3,4)28)18(20(33-7)35-15)39-23(32)26(5,6)29/h8-11,15-20H,12H2,1-7H3/t15-,16-,17+,18-,19-,20+/m1/s1.
What are the key properties of [(2R,4aR,6S,7R,8S,8aR)-7-(2-bromo-2-methylpropanoyl)oxy-2-[2-(2-bromo-2-methylpropanoyl)oxyphenyl]-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-bromo-2-methylpropanoate?
[(2R,4aR,6S,7R,8S,8aR)-7-(2-bromo-2-methylpropanoyl)oxy-2-[2-(2-bromo-2-methylpropanoyl)oxyphenyl]-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-bromo-2-methylpropanoate has a molecular weight of 745.25 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6S,7R,8S,8aR)-7-(2-bromo-2-methylpropanoyl)oxy-2-[2-(2-bromo-2-methylpropanoyl)oxyphenyl]-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 102099055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).