methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate

C20H24O11 — CID 14672722

IUPACmethyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate
SMILESCOC(=O)C1OC(Oc2ccc(OC)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H24O11/c1-10(21)27-15-16(28-11(2)22)18(29-12(3)23)20(31-17(15)19(24)26-5)30-14-8-6-13(25-4)7-9-14/h6-9,15-18,20H,1-5H3
InChIKeyAKLOTXREFYVREJ-UHFFFAOYSA-N
MW440.40 g/mol
LogP0.77
Rot. Bonds7

About methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate

methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate (PubChem CID 14672722) has the molecular formula C20H24O11 and a molecular weight of 440.40 g/mol. Its IUPAC name is methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate
PubChem CID14672722
Molecular FormulaC20H24O11
Molecular Weight440.40 g/mol
Exact Mass440.13
IUPAC Namemethyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate
SMILESCOC(=O)C1OC(Oc2ccc(OC)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H24O11/c1-10(21)27-15-16(28-11(2)22)18(29-12(3)23)20(31-17(15)19(24)26-5)30-14-8-6-13(25-4)7-9-14/h6-9,15-18,20H,1-5H3
InChIKeyAKLOTXREFYVREJ-UHFFFAOYSA-N
XLogP0.77
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.40
LogP ≤ 50.77
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

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methoxycarbonylphenoxy)oxane-2-carboxylate
CID 163089135
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 15840209
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-bromo-4-formylphenoxy)oxane-2-carboxylate
CID 121397933
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
methyl (2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(3-hydroxy-5-iodophenoxy)oxane-2-carboxylate
CID 95710392
methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
CID 131700717
methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-(hydroxymethyl)phenoxy]-4,5-dimethyloxane-2-carboxylate
CID 164980192
methyl (3S,6S)-3,4,5-triacetyloxy-6-(4-methyl-2-oxochromen-6-yl)oxyoxane-2-carboxylate
CID 131700676
methyl 3,4,5-triacetyloxy-6-[4-[(1-methoxypyridin-1-ium-2-yl)sulfanylmethyl]phenoxy]oxane-2-carboxylate
CID 135256953
(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(4-aminophenoxy)oxane-2-carboxylic acid
CID 68679097
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate
CID 56833992
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxychromen-3-yl]phenoxy]oxane-2-carboxylate
CID 171380612

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate?
The IUPAC name of methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate (CID 14672722) is methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate?
The canonical SMILES for methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate is COC(=O)C1OC(Oc2ccc(OC)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate?
The InChIKey is AKLOTXREFYVREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O11/c1-10(21)27-15-16(28-11(2)22)18(29-12(3)23)20(31-17(15)19(24)26-5)30-14-8-6-13(25-4)7-9-14/h6-9,15-18,20H,1-5H3.
What are the key properties of methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate?
methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate has a molecular weight of 440.40 g/mol, XLogP of 0.77, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate is sourced from PubChem (CID 14672722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).