[3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate

C19H24O8 — CID 164565559

IUPAC[3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccccc2C)CC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H24O8/c1-11-7-5-6-8-15(11)26-18-9-16(24-13(3)21)19(25-14(4)22)17(27-18)10-23-12(2)20/h5-8,16-19H,9-10H2,1-4H3
InChIKeyCPKIIPONKLXXML-UHFFFAOYSA-N
MW380.39 g/mol
LogP1.92
Rot. Bonds6

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

[3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate (PubChem CID 164565559) has the molecular formula C19H24O8 and a molecular weight of 380.39 g/mol. Its IUPAC name is [3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
PubChem CID164565559
Molecular FormulaC19H24O8
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name[3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccccc2C)CC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H24O8/c1-11-7-5-6-8-15(11)26-18-9-16(24-13(3)21)19(25-14(4)22)17(27-18)10-23-12(2)20/h5-8,16-19H,9-10H2,1-4H3
InChIKeyCPKIIPONKLXXML-UHFFFAOYSA-N
XLogP1.92
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 51.92
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

[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[3,4-diacetyloxy-6-(2-imidazol-1-yloxyphenoxy)oxan-2-yl]methyl acetate;formaldehyde
CID 142513514
[3,4-diacetyloxy-6-(2-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate
CID 141081236
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[(2R,3R,4R)-3,4-diacetyloxy-6-(8-formyl-4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 155409759
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 11048398
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 162946254
[3,4-diacetyloxy-6-(4-formyl-2-hydroxysulfanylphenoxy)oxan-2-yl]methyl acetate
CID 145416141
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 167510866
[(2R,3R,4R,6S)-3,4-diacetyloxy-5-deuterio-6-phenoxyoxan-2-yl]methyl acetate
CID 10067527
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate (CID 164565559) is [3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2ccccc2C)CC(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate?
The InChIKey is CPKIIPONKLXXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O8/c1-11-7-5-6-8-15(11)26-18-9-16(24-13(3)21)19(25-14(4)22)17(27-18)10-23-12(2)20/h5-8,16-19H,9-10H2,1-4H3.
What are the key properties of [3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate?
[3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate has a molecular weight of 380.39 g/mol, XLogP of 1.92, 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-(2-methylphenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 164565559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).