[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-(4-methylphenoxy)acetate

C23H29NO11 — CID 18823299

IUPAC[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-(4-methylphenoxy)acetate
SMILESCC(=O)NC1C(OC(=O)COc2ccc(C)cc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H29NO11/c1-12-6-8-17(9-7-12)31-11-19(29)35-23-20(24-13(2)25)22(33-16(5)28)21(32-15(4)27)18(34-23)10-30-14(3)26/h6-9,18,20-23H,10-11H2,1-5H3,(H,24,25)
InChIKeyKWEDVGSXKYMFRW-UHFFFAOYSA-N
MW495.48 g/mol
LogP0.57
Rot. Bonds9

About [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-(4-methylphenoxy)acetate

[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-(4-methylphenoxy)acetate (PubChem CID 18823299) has the molecular formula C23H29NO11 and a molecular weight of 495.48 g/mol. Its IUPAC name is [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-(4-methylphenoxy)acetate.

Molecular Properties

Compound Name[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-(4-methylphenoxy)acetate
PubChem CID18823299
Molecular FormulaC23H29NO11
Molecular Weight495.48 g/mol
Exact Mass495.17
IUPAC Name[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-(4-methylphenoxy)acetate
SMILESCC(=O)NC1C(OC(=O)COc2ccc(C)cc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H29NO11/c1-12-6-8-17(9-7-12)31-11-19(29)35-23-20(24-13(2)25)22(33-16(5)28)21(32-15(4)27)18(34-23)10-30-14(3)26/h6-9,18,20-23H,10-11H2,1-5H3,(H,24,25)
InChIKeyKWEDVGSXKYMFRW-UHFFFAOYSA-N
XLogP0.57
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 41094363
[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 102536817
[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 124893022
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-bromophenoxy)oxan-2-yl]methyl acetate
CID 41302881
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[(2R,3S,4S,5S)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxyoxan-2-yl]methyl acetate
CID 71299525
[(3R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 134833389
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 7111644
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 1286720

Frequently Asked Questions

What is the IUPAC name of [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-(4-methylphenoxy)acetate?
The IUPAC name of [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-(4-methylphenoxy)acetate (CID 18823299) is [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-(4-methylphenoxy)acetate.
What is the SMILES notation for [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-(4-methylphenoxy)acetate?
The canonical SMILES for [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-(4-methylphenoxy)acetate is CC(=O)NC1C(OC(=O)COc2ccc(C)cc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-(4-methylphenoxy)acetate?
The InChIKey is KWEDVGSXKYMFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO11/c1-12-6-8-17(9-7-12)31-11-19(29)35-23-20(24-13(2)25)22(33-16(5)28)21(32-15(4)27)18(34-23)10-30-14(3)26/h6-9,18,20-23H,10-11H2,1-5H3,(H,24,25).
What are the key properties of [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-(4-methylphenoxy)acetate?
[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-(4-methylphenoxy)acetate has a molecular weight of 495.48 g/mol, XLogP of 0.57, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-(4-methylphenoxy)acetate is sourced from PubChem (CID 18823299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).