1-O-[1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate

C16H27BrO8 — CID 155655819

IUPAC1-O-[1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate
SMILESCOC(=O)C(C)(Br)CC(C)(C)C(=O)OC(C)COC(=O)OC(C)CO
InChIInChI=1S/C16H27BrO8/c1-10(7-18)25-14(21)23-8-11(2)24-12(19)15(3,4)9-16(5,17)13(20)22-6/h10-11,18H,7-9H2,1-6H3
InChIKeyYXXYZXWJZJYGDB-UHFFFAOYSA-N
MW427.29 g/mol
LogP2.19
Rot. Bonds9

About 1-O-[1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate

1-O-[1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate (PubChem CID 155655819) has the molecular formula C16H27BrO8 and a molecular weight of 427.29 g/mol. Its IUPAC name is 1-O-[1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate
PubChem CID155655819
Molecular FormulaC16H27BrO8
Molecular Weight427.29 g/mol
Exact Mass426.09
IUPAC Name1-O-[1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate
SMILESCOC(=O)C(C)(Br)CC(C)(C)C(=O)OC(C)COC(=O)OC(C)CO
InChIInChI=1S/C16H27BrO8/c1-10(7-18)25-14(21)23-8-11(2)24-12(19)15(3,4)9-16(5,17)13(20)22-6/h10-11,18H,7-9H2,1-6H3
InChIKeyYXXYZXWJZJYGDB-UHFFFAOYSA-N
XLogP2.19
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(1-hydroxypropan-2-yloxycarbonyloxy)propyl carbonate;tert-butyl 1-(2-hydroxypropoxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(2-hydroxypropoxycarbonyloxy)propyl carbonate
CID 158897155
1-hydroxypropan-2-yl 1-phosphanyloxycarbonyloxypropan-2-yl carbonate
CID 153444400
dimethyl carbonate;methanol;1-methoxycarbonyloxypropan-2-yl methyl carbonate;propane-1,2-diol
CID 161167335
bis(1-hydroxypropan-2-yl) carbonate
CID 87589930
1-[1-[1-[1-[1-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2,2-dimethylbutanoate
CID 118699213
2-(2-methoxypropoxycarbonyloxy)propyl 2-methylpropyl carbonate
CID 58422700
1-(fluoromethoxycarbonyloxy)propan-2-yl fluoromethyl carbonate
CID 130266239
methyl 3-amino-2-bromo-2-methylpropanoate
CID 175431488
dimethyl 2-bromo-4,4-difluoro-2-methylpentanedioate
CID 155658067
methyl 2-bromo-4,5,5,5-tetrafluoro-2-methyl-4-(trifluoromethyl)pentanoate
CID 155658087
1-O-[2-(2-hydroxypropoxycarbonyloxy)propyl] 3-O-[2-(2-methoxypropoxycarbonyloxy)propyl] propanedioate
CID 88542811
2-[3-hydroxy-2-(2-hydroxypropoxy)propoxy]carbonyloxypropyl [2-(2-hydroxypropoxy)-3-methoxypropyl] carbonate
CID 18965870

Frequently Asked Questions

What is the IUPAC name of 1-O-[1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-[1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate (CID 155655819) is 1-O-[1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate is COC(=O)C(C)(Br)CC(C)(C)C(=O)OC(C)COC(=O)OC(C)CO.
What is the InChIKey of 1-O-[1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate?
The InChIKey is YXXYZXWJZJYGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrO8/c1-10(7-18)25-14(21)23-8-11(2)24-12(19)15(3,4)9-16(5,17)13(20)22-6/h10-11,18H,7-9H2,1-6H3.
What are the key properties of 1-O-[1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate?
1-O-[1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate has a molecular weight of 427.29 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl] 5-O-methyl 4-bromo-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 155655819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).