[4-acetyloxy-1-[5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]pentyl] acetate

C36H59BrO10 — CID 85091513

IUPAC[4-acetyloxy-1-[5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]pentyl] acetate
SMILESCC(=O)OC(CCC(C)(OC(C)=O)C1CCC2OC(C3(C)CCC(Br)C(C)(C)O3)CCC2(C)O1)C1(C)CCC(C(C)(C)OC(C)=O)O1
InChIInChI=1S/C36H59BrO10/c1-22(38)41-28(34(9)19-15-26(45-34)32(6,7)43-23(2)39)16-21-35(10,44-24(3)40)30-13-12-27-33(8,46-30)20-17-29(42-27)36(11)18-14-25(37)31(4,5)47-36/h25-30H,12-21H2,1-11H3
InChIKeyXAJJUEHMJGKPKD-UHFFFAOYSA-N
MW731.76 g/mol
LogP6.90
Rot. Bonds10

About [4-acetyloxy-1-[5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]pentyl] acetate

[4-acetyloxy-1-[5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]pentyl] acetate (PubChem CID 85091513) has the molecular formula C36H59BrO10 and a molecular weight of 731.76 g/mol. Its IUPAC name is [4-acetyloxy-1-[5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]pentyl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-1-[5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]pentyl] acetate
PubChem CID85091513
Molecular FormulaC36H59BrO10
Molecular Weight731.76 g/mol
Exact Mass730.33
IUPAC Name[4-acetyloxy-1-[5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]pentyl] acetate
SMILESCC(=O)OC(CCC(C)(OC(C)=O)C1CCC2OC(C3(C)CCC(Br)C(C)(C)O3)CCC2(C)O1)C1(C)CCC(C(C)(C)OC(C)=O)O1
InChIInChI=1S/C36H59BrO10/c1-22(38)41-28(34(9)19-15-26(45-34)32(6,7)43-23(2)39)16-21-35(10,44-24(3)40)30-13-12-27-33(8,46-30)20-17-29(42-27)36(11)18-14-25(37)31(4,5)47-36/h25-30H,12-21H2,1-11H3
InChIKeyXAJJUEHMJGKPKD-UHFFFAOYSA-N
XLogP6.90
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.76
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-1-[5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]pentyl] acetate?
The IUPAC name of [4-acetyloxy-1-[5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]pentyl] acetate (CID 85091513) is [4-acetyloxy-1-[5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]pentyl] acetate.
What is the SMILES notation for [4-acetyloxy-1-[5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]pentyl] acetate?
The canonical SMILES for [4-acetyloxy-1-[5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]pentyl] acetate is CC(=O)OC(CCC(C)(OC(C)=O)C1CCC2OC(C3(C)CCC(Br)C(C)(C)O3)CCC2(C)O1)C1(C)CCC(C(C)(C)OC(C)=O)O1.
What is the InChIKey of [4-acetyloxy-1-[5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]pentyl] acetate?
The InChIKey is XAJJUEHMJGKPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59BrO10/c1-22(38)41-28(34(9)19-15-26(45-34)32(6,7)43-23(2)39)16-21-35(10,44-24(3)40)30-13-12-27-33(8,46-30)20-17-29(42-27)36(11)18-14-25(37)31(4,5)47-36/h25-30H,12-21H2,1-11H3.
What are the key properties of [4-acetyloxy-1-[5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]pentyl] acetate?
[4-acetyloxy-1-[5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]pentyl] acetate has a molecular weight of 731.76 g/mol, XLogP of 6.90, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-1-[5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]pentyl] acetate is sourced from PubChem (CID 85091513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).