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

C18H27NO9 — CID 166739616

IUPAC[5-acetamido-4,6-diacetyloxy-2-(but-3-enoxymethyl)oxan-3-yl] acetate
SMILESC=CCCOCC1OC(OC(C)=O)C(NC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H27NO9/c1-6-7-8-24-9-14-16(25-11(3)21)17(26-12(4)22)15(19-10(2)20)18(28-14)27-13(5)23/h6,14-18H,1,7-9H2,2-5H3,(H,19,20)
InChIKeyUBZPDNBGIIGGOO-UHFFFAOYSA-N
MW401.41 g/mol
LogP0.24
Rot. Bonds9

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

[5-acetamido-4,6-diacetyloxy-2-(but-3-enoxymethyl)oxan-3-yl] acetate (PubChem CID 166739616) has the molecular formula C18H27NO9 and a molecular weight of 401.41 g/mol. Its IUPAC name is [5-acetamido-4,6-diacetyloxy-2-(but-3-enoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[5-acetamido-4,6-diacetyloxy-2-(but-3-enoxymethyl)oxan-3-yl] acetate
PubChem CID166739616
Molecular FormulaC18H27NO9
Molecular Weight401.41 g/mol
Exact Mass401.17
IUPAC Name[5-acetamido-4,6-diacetyloxy-2-(but-3-enoxymethyl)oxan-3-yl] acetate
SMILESC=CCCOCC1OC(OC(C)=O)C(NC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H27NO9/c1-6-7-8-24-9-14-16(25-11(3)21)17(26-12(4)22)15(19-10(2)20)18(28-14)27-13(5)23/h6,14-18H,1,7-9H2,2-5H3,(H,19,20)
InChIKeyUBZPDNBGIIGGOO-UHFFFAOYSA-N
XLogP0.24
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate
CID 11223755
[(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
[(3R,4R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 89003172
[(2S,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11903794
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 134936318
[(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
[(2R,3R,4R,5R,6R)-5-acetamido-6-acetyloxy-4-methoxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 102239937
[5-acetamido-3,4-diacetyloxy-6-(ethenylamino)oxyoxan-2-yl]methyl acetate
CID 146412931
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139624318
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12900926

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-4,6-diacetyloxy-2-(but-3-enoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [5-acetamido-4,6-diacetyloxy-2-(but-3-enoxymethyl)oxan-3-yl] acetate (CID 166739616) is [5-acetamido-4,6-diacetyloxy-2-(but-3-enoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [5-acetamido-4,6-diacetyloxy-2-(but-3-enoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [5-acetamido-4,6-diacetyloxy-2-(but-3-enoxymethyl)oxan-3-yl] acetate is C=CCCOCC1OC(OC(C)=O)C(NC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [5-acetamido-4,6-diacetyloxy-2-(but-3-enoxymethyl)oxan-3-yl] acetate?
The InChIKey is UBZPDNBGIIGGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO9/c1-6-7-8-24-9-14-16(25-11(3)21)17(26-12(4)22)15(19-10(2)20)18(28-14)27-13(5)23/h6,14-18H,1,7-9H2,2-5H3,(H,19,20).
What are the key properties of [5-acetamido-4,6-diacetyloxy-2-(but-3-enoxymethyl)oxan-3-yl] acetate?
[5-acetamido-4,6-diacetyloxy-2-(but-3-enoxymethyl)oxan-3-yl] acetate has a molecular weight of 401.41 g/mol, XLogP of 0.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-4,6-diacetyloxy-2-(but-3-enoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 166739616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).