ethyl 1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-(3-ethoxy-3-oxoprop-1-ynyl)triazole-4-carboxylate

C21H29N3O7 — CID 118485767

IUPACethyl 1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-(3-ethoxy-3-oxoprop-1-ynyl)triazole-4-carboxylate
SMILESCCOC(=O)C#Cc1c(C(=O)OCC)nnn1C1OC(COC(C)=O)C(C)C(C)C1C
InChIInChI=1S/C21H29N3O7/c1-7-28-18(26)10-9-16-19(21(27)29-8-2)22-23-24(16)20-14(5)12(3)13(4)17(31-20)11-30-15(6)25/h12-14,17,20H,7-8,11H2,1-6H3
InChIKeyWWRZIGYRVFJKGP-UHFFFAOYSA-N
MW435.48 g/mol
LogP1.74
Rot. Bonds6

About ethyl 1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-(3-ethoxy-3-oxoprop-1-ynyl)triazole-4-carboxylate

ethyl 1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-(3-ethoxy-3-oxoprop-1-ynyl)triazole-4-carboxylate (PubChem CID 118485767) has the molecular formula C21H29N3O7 and a molecular weight of 435.48 g/mol. Its IUPAC name is ethyl 1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-(3-ethoxy-3-oxoprop-1-ynyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-(3-ethoxy-3-oxoprop-1-ynyl)triazole-4-carboxylate
PubChem CID118485767
Molecular FormulaC21H29N3O7
Molecular Weight435.48 g/mol
Exact Mass435.20
IUPAC Nameethyl 1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-(3-ethoxy-3-oxoprop-1-ynyl)triazole-4-carboxylate
SMILESCCOC(=O)C#Cc1c(C(=O)OCC)nnn1C1OC(COC(C)=O)C(C)C(C)C1C
InChIInChI=1S/C21H29N3O7/c1-7-28-18(26)10-9-16-19(21(27)29-8-2)22-23-24(16)20-14(5)12(3)13(4)17(31-20)11-30-15(6)25/h12-14,17,20H,7-8,11H2,1-6H3
InChIKeyWWRZIGYRVFJKGP-UHFFFAOYSA-N
XLogP1.74
TPSA118.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(3-ethoxy-3-oxoprop-1-ynyl)-1-[4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]triazole-4-carboxylate
CID 78076458
ethyl 5-ethyl-1-[4,5,6-triacetyloxy-7-(acetyloxymethyl)oxepan-2-yl]triazole-4-carboxylate
CID 123973294
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxamide;methyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynyltriazole-4-carboxylate
CID 159157462
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
diethyl 1-trimethylsilyltriazole-4,5-dicarboxylate
CID 71368721
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
CID 82222614
[(5S,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526271
[(1R,3S,4S)-3-acetyloxy-4-(4-carbamoyl-5-pent-1-ynyltriazol-1-yl)cyclopentyl]methyl acetate
CID 101377698
dimethyl 1-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]triazole-4,5-dicarboxylate
CID 11468560
[(2S,3S,4S,5R,6S)-6-(2,3-dihydroxyphenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 58275202
[(2R,3S,4S)-3,4-dimethyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 170093751
diethyl 2-(acetyloxymethyl)-2-[[[2-(acetyloxymethyl)-3-ethoxy-2-ethoxycarbonyl-3-oxopropoxy]-[[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dimethyloxolan-2-yl]methoxy]phosphoryl]oxymethyl]propanedioate
CID 59492128

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-(3-ethoxy-3-oxoprop-1-ynyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-(3-ethoxy-3-oxoprop-1-ynyl)triazole-4-carboxylate (CID 118485767) is ethyl 1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-(3-ethoxy-3-oxoprop-1-ynyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-(3-ethoxy-3-oxoprop-1-ynyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-(3-ethoxy-3-oxoprop-1-ynyl)triazole-4-carboxylate is CCOC(=O)C#Cc1c(C(=O)OCC)nnn1C1OC(COC(C)=O)C(C)C(C)C1C.
What is the InChIKey of ethyl 1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-(3-ethoxy-3-oxoprop-1-ynyl)triazole-4-carboxylate?
The InChIKey is WWRZIGYRVFJKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O7/c1-7-28-18(26)10-9-16-19(21(27)29-8-2)22-23-24(16)20-14(5)12(3)13(4)17(31-20)11-30-15(6)25/h12-14,17,20H,7-8,11H2,1-6H3.
What are the key properties of ethyl 1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-(3-ethoxy-3-oxoprop-1-ynyl)triazole-4-carboxylate?
ethyl 1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-(3-ethoxy-3-oxoprop-1-ynyl)triazole-4-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]-5-(3-ethoxy-3-oxoprop-1-ynyl)triazole-4-carboxylate is sourced from PubChem (CID 118485767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).