[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate

C21H26O11 — CID 3744903

IUPAC[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
SMILESCOc1ccccc1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H26O11/c1-11(22)27-10-17-18(28-12(2)23)19(29-13(3)24)20(30-14(4)25)21(32-17)31-16-9-7-6-8-15(16)26-5/h6-9,17-21H,10H2,1-5H3
InChIKeyMBYNLAGQJUZLMD-UHFFFAOYSA-N
MW454.43 g/mol
LogP1.16
Rot. Bonds8

About [3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate (PubChem CID 3744903) has the molecular formula C21H26O11 and a molecular weight of 454.43 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
PubChem CID3744903
Molecular FormulaC21H26O11
Molecular Weight454.43 g/mol
Exact Mass454.15
IUPAC Name[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
SMILESCOc1ccccc1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H26O11/c1-11(22)27-10-17-18(28-12(2)23)19(29-13(3)24)20(30-14(4)25)21(32-17)31-16-9-7-6-8-15(16)26-5/h6-9,17-21H,10H2,1-5H3
InChIKeyMBYNLAGQJUZLMD-UHFFFAOYSA-N
XLogP1.16
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.43
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate
CID 162892391
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate
CID 40814272
[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 71182412
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 11988996
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 40815640
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 132938749
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate
CID 129448056
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(4-carbamoylphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 68875323
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-formylphenoxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10032925

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate (CID 3744903) is [3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate is COc1ccccc1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate?
The InChIKey is MBYNLAGQJUZLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O11/c1-11(22)27-10-17-18(28-12(2)23)19(29-13(3)24)20(30-14(4)25)21(32-17)31-16-9-7-6-8-15(16)26-5/h6-9,17-21H,10H2,1-5H3.
What are the key properties of [3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate has a molecular weight of 454.43 g/mol, XLogP of 1.16, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 3744903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).