[3,4-diacetyloxy-6-(4-bromo-2-methylphenoxy)-5-fluorooxan-2-yl]methyl acetate

C19H22BrFO8 — CID 123724386

IUPAC[3,4-diacetyloxy-6-(4-bromo-2-methylphenoxy)-5-fluorooxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc(Br)cc2C)C(F)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H22BrFO8/c1-9-7-13(20)5-6-14(9)28-19-16(21)18(27-12(4)24)17(26-11(3)23)15(29-19)8-25-10(2)22/h5-7,15-19H,8H2,1-4H3
InChIKeyMMRLQODNTILZQM-UHFFFAOYSA-N
MW477.28 g/mol
LogP2.63
Rot. Bonds6

About [3,4-diacetyloxy-6-(4-bromo-2-methylphenoxy)-5-fluorooxan-2-yl]methyl acetate

[3,4-diacetyloxy-6-(4-bromo-2-methylphenoxy)-5-fluorooxan-2-yl]methyl acetate (PubChem CID 123724386) has the molecular formula C19H22BrFO8 and a molecular weight of 477.28 g/mol. Its IUPAC name is [3,4-diacetyloxy-6-(4-bromo-2-methylphenoxy)-5-fluorooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-6-(4-bromo-2-methylphenoxy)-5-fluorooxan-2-yl]methyl acetate
PubChem CID123724386
Molecular FormulaC19H22BrFO8
Molecular Weight477.28 g/mol
Exact Mass476.05
IUPAC Name[3,4-diacetyloxy-6-(4-bromo-2-methylphenoxy)-5-fluorooxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc(Br)cc2C)C(F)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H22BrFO8/c1-9-7-13(20)5-6-14(9)28-19-16(21)18(27-12(4)24)17(26-11(3)23)15(29-19)8-25-10(2)22/h5-7,15-19H,8H2,1-4H3
InChIKeyMMRLQODNTILZQM-UHFFFAOYSA-N
XLogP2.63
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-methylphenoxy)oxan-3-yl]acetic acid
CID 78001871
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(4-bromo-2-fluorophenoxy)oxan-2-yl]methyl acetate
CID 57414265
[3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 75306551
2-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-fluorophenoxy)oxan-3-yl]acetic acid
CID 71074422
[(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate
CID 11068051
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 102296793
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-bromonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 118855939
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-fluoro-6-fluorooxyoxan-2-yl]methyl acetate
CID 154725564
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-formyl-2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 124901411
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate
CID 129448056
[(2R,3S,5R,6S)-3,4-diacetyloxy-5-fluoro-6-[(5-methyl-7-oxo-8H-naphthalen-2-yl)oxy]oxan-2-yl]methyl acetate
CID 167510924
[3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate
CID 59731280

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-6-(4-bromo-2-methylphenoxy)-5-fluorooxan-2-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-6-(4-bromo-2-methylphenoxy)-5-fluorooxan-2-yl]methyl acetate (CID 123724386) is [3,4-diacetyloxy-6-(4-bromo-2-methylphenoxy)-5-fluorooxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4-diacetyloxy-6-(4-bromo-2-methylphenoxy)-5-fluorooxan-2-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-6-(4-bromo-2-methylphenoxy)-5-fluorooxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2ccc(Br)cc2C)C(F)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4-diacetyloxy-6-(4-bromo-2-methylphenoxy)-5-fluorooxan-2-yl]methyl acetate?
The InChIKey is MMRLQODNTILZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFO8/c1-9-7-13(20)5-6-14(9)28-19-16(21)18(27-12(4)24)17(26-11(3)23)15(29-19)8-25-10(2)22/h5-7,15-19H,8H2,1-4H3.
What are the key properties of [3,4-diacetyloxy-6-(4-bromo-2-methylphenoxy)-5-fluorooxan-2-yl]methyl acetate?
[3,4-diacetyloxy-6-(4-bromo-2-methylphenoxy)-5-fluorooxan-2-yl]methyl acetate has a molecular weight of 477.28 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-6-(4-bromo-2-methylphenoxy)-5-fluorooxan-2-yl]methyl acetate is sourced from PubChem (CID 123724386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).