(3,4,5-triacetyloxy-6-bromo-6-hydroxyhexyl) acetate

C14H21BrO9 — CID 89322566

IUPAC(3,4,5-triacetyloxy-6-bromo-6-hydroxyhexyl) acetate
SMILESCC(=O)OCCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(O)Br
InChIInChI=1S/C14H21BrO9/c1-7(16)21-6-5-11(22-8(2)17)12(23-9(3)18)13(14(15)20)24-10(4)19/h11-14,20H,5-6H2,1-4H3
InChIKeySSOSRMSRSXNXOZ-UHFFFAOYSA-N
MW413.22 g/mol
LogP0.45
Rot. Bonds9

About (3,4,5-triacetyloxy-6-bromo-6-hydroxyhexyl) acetate

(3,4,5-triacetyloxy-6-bromo-6-hydroxyhexyl) acetate (PubChem CID 89322566) has the molecular formula C14H21BrO9 and a molecular weight of 413.22 g/mol. Its IUPAC name is (3,4,5-triacetyloxy-6-bromo-6-hydroxyhexyl) acetate.

Molecular Properties

Compound Name(3,4,5-triacetyloxy-6-bromo-6-hydroxyhexyl) acetate
PubChem CID89322566
Molecular FormulaC14H21BrO9
Molecular Weight413.22 g/mol
Exact Mass412.04
IUPAC Name(3,4,5-triacetyloxy-6-bromo-6-hydroxyhexyl) acetate
SMILESCC(=O)OCCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(O)Br
InChIInChI=1S/C14H21BrO9/c1-7(16)21-6-5-11(22-8(2)17)12(23-9(3)18)13(14(15)20)24-10(4)19/h11-14,20H,5-6H2,1-4H3
InChIKeySSOSRMSRSXNXOZ-UHFFFAOYSA-N
XLogP0.45
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

[(3R,4S,5S)-3,4,5-triacetyloxy-6-acetylsulfanylhexyl] acetate
CID 10763085
[3,4,6-triacetyloxy-6-hydroxy-5-(trifluoromethylsulfonyloxy)hexyl] acetate
CID 90054288
[(3R,4S,5S)-3,4,5,6-tetraacetyloxy-6-phenylsulfanylhexyl] acetate
CID 10814720
3,4,6-triacetyloxyhexanoic acid
CID 174604464
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(3R)-3-acetyloxy-4-bromobutyl] acetate
CID 87749415
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
CID 87557308
[(2R,4S)-4-acetyloxy-1,5-dibromo-3-hydroxypentan-2-yl] acetate
CID 11760214
(4,5-diacetyloxy-1-amino-6-hydroxyhexan-3-yl) acetate
CID 123368932

Frequently Asked Questions

What is the IUPAC name of (3,4,5-triacetyloxy-6-bromo-6-hydroxyhexyl) acetate?
The IUPAC name of (3,4,5-triacetyloxy-6-bromo-6-hydroxyhexyl) acetate (CID 89322566) is (3,4,5-triacetyloxy-6-bromo-6-hydroxyhexyl) acetate.
What is the SMILES notation for (3,4,5-triacetyloxy-6-bromo-6-hydroxyhexyl) acetate?
The canonical SMILES for (3,4,5-triacetyloxy-6-bromo-6-hydroxyhexyl) acetate is CC(=O)OCCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(O)Br.
What is the InChIKey of (3,4,5-triacetyloxy-6-bromo-6-hydroxyhexyl) acetate?
The InChIKey is SSOSRMSRSXNXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO9/c1-7(16)21-6-5-11(22-8(2)17)12(23-9(3)18)13(14(15)20)24-10(4)19/h11-14,20H,5-6H2,1-4H3.
What are the key properties of (3,4,5-triacetyloxy-6-bromo-6-hydroxyhexyl) acetate?
(3,4,5-triacetyloxy-6-bromo-6-hydroxyhexyl) acetate has a molecular weight of 413.22 g/mol, XLogP of 0.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-triacetyloxy-6-bromo-6-hydroxyhexyl) acetate is sourced from PubChem (CID 89322566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).