[4,5-diacetyloxy-6-(3-bromophenyl)-3-hydroxyoxan-2-yl]methyl acetate

C18H21BrO8 — CID 123359913

IUPAC[4,5-diacetyloxy-6-(3-bromophenyl)-3-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(c2cccc(Br)c2)C(OC(C)=O)C(OC(C)=O)C1O
InChIInChI=1S/C18H21BrO8/c1-9(20)24-8-14-15(23)17(25-10(2)21)18(26-11(3)22)16(27-14)12-5-4-6-13(19)7-12/h4-7,14-18,23H,8H2,1-3H3
InChIKeyMZXXIRYHELLQFL-UHFFFAOYSA-N
MW445.26 g/mol
LogP1.68
Rot. Bonds5

About [4,5-diacetyloxy-6-(3-bromophenyl)-3-hydroxyoxan-2-yl]methyl acetate

[4,5-diacetyloxy-6-(3-bromophenyl)-3-hydroxyoxan-2-yl]methyl acetate (PubChem CID 123359913) has the molecular formula C18H21BrO8 and a molecular weight of 445.26 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-(3-bromophenyl)-3-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-(3-bromophenyl)-3-hydroxyoxan-2-yl]methyl acetate
PubChem CID123359913
Molecular FormulaC18H21BrO8
Molecular Weight445.26 g/mol
Exact Mass444.04
IUPAC Name[4,5-diacetyloxy-6-(3-bromophenyl)-3-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(c2cccc(Br)c2)C(OC(C)=O)C(OC(C)=O)C1O
InChIInChI=1S/C18H21BrO8/c1-9(20)24-8-14-15(23)17(25-10(2)21)18(26-11(3)22)16(27-14)12-5-4-6-13(19)7-12/h4-7,14-18,23H,8H2,1-3H3
InChIKeyMZXXIRYHELLQFL-UHFFFAOYSA-N
XLogP1.68
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.26
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4,5-diacetyloxy-6-(3-bromophenyl)-3-hydroxyoxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate
CID 134570358
(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
[(2R,3S,4R,5S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 86697588
[(6R)-4,5-diacetyloxy-3,6-dihydroxyoxan-2-yl]methyl acetate
CID 155096088
[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-3-hydroxyoxan-2-yl]methyl acetate
CID 155176645
[(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 89287788
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 131968328
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate
CID 118312027
[(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 118473583
[4,5-diacetyloxy-3-formyloxy-6-[3-(trifluoromethylsulfonyloxy)phenyl]oxan-2-yl]methyl acetate
CID 89334125
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-chlorophenyl)-3-methyloxan-2-yl]methyl acetate
CID 158628876
CID 89271962
CID 89271962

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-(3-bromophenyl)-3-hydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [4,5-diacetyloxy-6-(3-bromophenyl)-3-hydroxyoxan-2-yl]methyl acetate (CID 123359913) is [4,5-diacetyloxy-6-(3-bromophenyl)-3-hydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [4,5-diacetyloxy-6-(3-bromophenyl)-3-hydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [4,5-diacetyloxy-6-(3-bromophenyl)-3-hydroxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(c2cccc(Br)c2)C(OC(C)=O)C(OC(C)=O)C1O.
What is the InChIKey of [4,5-diacetyloxy-6-(3-bromophenyl)-3-hydroxyoxan-2-yl]methyl acetate?
The InChIKey is MZXXIRYHELLQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO8/c1-9(20)24-8-14-15(23)17(25-10(2)21)18(26-11(3)22)16(27-14)12-5-4-6-13(19)7-12/h4-7,14-18,23H,8H2,1-3H3.
What are the key properties of [4,5-diacetyloxy-6-(3-bromophenyl)-3-hydroxyoxan-2-yl]methyl acetate?
[4,5-diacetyloxy-6-(3-bromophenyl)-3-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 445.26 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-6-(3-bromophenyl)-3-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 123359913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).