2-[4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-methylphenoxy)oxan-3-yl]acetic acid

C21H25BrO10 — CID 78001871

IUPAC2-[4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-methylphenoxy)oxan-3-yl]acetic acid
SMILESCC(=O)OCC1OC(Oc2ccc(Br)cc2C)C(CC(=O)O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H25BrO10/c1-10-7-14(22)5-6-16(10)31-21-15(8-18(26)27)19(29-12(3)24)20(30-13(4)25)17(32-21)9-28-11(2)23/h5-7,15,17,19-21H,8-9H2,1-4H3,(H,26,27)
InChIKeyDCYVHSZMFLHEKF-UHFFFAOYSA-N
MW517.33 g/mol
LogP2.38
Rot. Bonds8

About 2-[4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-methylphenoxy)oxan-3-yl]acetic acid

2-[4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-methylphenoxy)oxan-3-yl]acetic acid (PubChem CID 78001871) has the molecular formula C21H25BrO10 and a molecular weight of 517.33 g/mol. Its IUPAC name is 2-[4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-methylphenoxy)oxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-methylphenoxy)oxan-3-yl]acetic acid
PubChem CID78001871
Molecular FormulaC21H25BrO10
Molecular Weight517.33 g/mol
Exact Mass516.06
IUPAC Name2-[4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-methylphenoxy)oxan-3-yl]acetic acid
SMILESCC(=O)OCC1OC(Oc2ccc(Br)cc2C)C(CC(=O)O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H25BrO10/c1-10-7-14(22)5-6-16(10)31-21-15(8-18(26)27)19(29-12(3)24)20(30-13(4)25)17(32-21)9-28-11(2)23/h5-7,15,17,19-21H,8-9H2,1-4H3,(H,26,27)
InChIKeyDCYVHSZMFLHEKF-UHFFFAOYSA-N
XLogP2.38
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-fluorophenoxy)oxan-3-yl]acetic acid
CID 71074422
[3,4-diacetyloxy-6-(4-bromo-2-methylphenoxy)-5-fluorooxan-2-yl]methyl acetate
CID 123724386
[(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
[(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
[(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
[(2R,3R,4R,5R)-3,4,6-triacetyloxy-5-(2-oxopropyl)oxan-2-yl]methyl acetate
CID 101274323
[3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate
CID 59731280
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 22498105
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 162946254

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-methylphenoxy)oxan-3-yl]acetic acid?
The IUPAC name of 2-[4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-methylphenoxy)oxan-3-yl]acetic acid (CID 78001871) is 2-[4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-methylphenoxy)oxan-3-yl]acetic acid.
What is the SMILES notation for 2-[4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-methylphenoxy)oxan-3-yl]acetic acid?
The canonical SMILES for 2-[4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-methylphenoxy)oxan-3-yl]acetic acid is CC(=O)OCC1OC(Oc2ccc(Br)cc2C)C(CC(=O)O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of 2-[4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-methylphenoxy)oxan-3-yl]acetic acid?
The InChIKey is DCYVHSZMFLHEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrO10/c1-10-7-14(22)5-6-16(10)31-21-15(8-18(26)27)19(29-12(3)24)20(30-13(4)25)17(32-21)9-28-11(2)23/h5-7,15,17,19-21H,8-9H2,1-4H3,(H,26,27).
What are the key properties of 2-[4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-methylphenoxy)oxan-3-yl]acetic acid?
2-[4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-methylphenoxy)oxan-3-yl]acetic acid has a molecular weight of 517.33 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-diacetyloxy-6-(acetyloxymethyl)-2-(4-bromo-2-methylphenoxy)oxan-3-yl]acetic acid is sourced from PubChem (CID 78001871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).