[(2S,3S,6S)-6-ethoxy-3-(triazol-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C12H17N3O4 — CID 101410076

IUPAC[(2S,3S,6S)-6-ethoxy-3-(triazol-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCO[C@@H]1C=C[C@H](n2ccnn2)[C@@H](COC(C)=O)O1
InChIInChI=1S/C12H17N3O4/c1-3-17-12-5-4-10(15-7-6-13-14-15)11(19-12)8-18-9(2)16/h4-7,10-12H,3,8H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyCUOAHINYCPSDOJ-TUAOUCFPSA-N
MW267.29 g/mol
LogP0.70
Rot. Bonds5

About [(2S,3S,6S)-6-ethoxy-3-(triazol-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2S,3S,6S)-6-ethoxy-3-(triazol-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 101410076) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is [(2S,3S,6S)-6-ethoxy-3-(triazol-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,6S)-6-ethoxy-3-(triazol-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID101410076
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name[(2S,3S,6S)-6-ethoxy-3-(triazol-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCO[C@@H]1C=C[C@H](n2ccnn2)[C@@H](COC(C)=O)O1
InChIInChI=1S/C12H17N3O4/c1-3-17-12-5-4-10(15-7-6-13-14-15)11(19-12)8-18-9(2)16/h4-7,10-12H,3,8H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyCUOAHINYCPSDOJ-TUAOUCFPSA-N
XLogP0.70
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3S,6S)-6-ethoxy-3-(triazol-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
ethyl (2S)-3-[1-[(2S,3S,6S)-2-(acetyloxymethyl)-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101398392
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2R,3S,6S)-3-acetyloxy-6-[12-[[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]dodecoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11966603
[(2R,3S,6S)-3-acetyloxy-6-(2-methylprop-2-enoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10517156
[(2R,3S,6S)-3-acetyloxy-6-[3-[1-[(2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 102323550
(3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14214897
[(2R,3S,6S)-3-acetyloxy-6-pent-4-enoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10424757
[(2R,3S,6S)-3-acetyloxy-6-[(E)-hex-2-enoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101193810
[(2R,3S)-3-acetyloxy-6-but-3-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 15143759

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-6-ethoxy-3-(triazol-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,6S)-6-ethoxy-3-(triazol-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 101410076) is [(2S,3S,6S)-6-ethoxy-3-(triazol-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,6S)-6-ethoxy-3-(triazol-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,6S)-6-ethoxy-3-(triazol-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CCO[C@@H]1C=C[C@H](n2ccnn2)[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2S,3S,6S)-6-ethoxy-3-(triazol-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is CUOAHINYCPSDOJ-TUAOUCFPSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-17-12-5-4-10(15-7-6-13-14-15)11(19-12)8-18-9(2)16/h4-7,10-12H,3,8H2,1-2H3/t10-,11+,12-/m0/s1.
What are the key properties of [(2S,3S,6S)-6-ethoxy-3-(triazol-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2S,3S,6S)-6-ethoxy-3-(triazol-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 267.29 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-6-ethoxy-3-(triazol-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 101410076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).