[(2R,3S,6S)-3-acetyloxy-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C21H25N3O7 — CID 132568044

IUPAC[(2R,3S,6S)-3-acetyloxy-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCOc1ccc(-c2cn(CCO[C@@H]3C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)nn2)cc1
InChIInChI=1S/C21H25N3O7/c1-14(25)29-13-20-19(30-15(2)26)8-9-21(31-20)28-11-10-24-12-18(22-23-24)16-4-6-17(27-3)7-5-16/h4-9,12,19-21H,10-11,13H2,1-3H3/t19-,20+,21-/m0/s1
InChIKeyQRMTWXHCNJSEBR-HBMCJLEFSA-N
MW431.45 g/mol
LogP1.75
Rot. Bonds9

About [(2R,3S,6S)-3-acetyloxy-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6S)-3-acetyloxy-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 132568044) has the molecular formula C21H25N3O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID132568044
Molecular FormulaC21H25N3O7
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCOc1ccc(-c2cn(CCO[C@@H]3C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)nn2)cc1
InChIInChI=1S/C21H25N3O7/c1-14(25)29-13-20-19(30-15(2)26)8-9-21(31-20)28-11-10-24-12-18(22-23-24)16-4-6-17(27-3)7-5-16/h4-9,12,19-21H,10-11,13H2,1-3H3/t19-,20+,21-/m0/s1
InChIKeyQRMTWXHCNJSEBR-HBMCJLEFSA-N
XLogP1.75
TPSA111.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10936603
[(2R,3S,6S)-3-acetyloxy-6-[2-[4-(benzhydryloxymethyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 132568045
[(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
(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,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11404409
[(2R,3S,6S)-3-acetyloxy-6-(2-methylprop-2-enoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10517156
[(2R,3S)-3-acetyloxy-6-but-3-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 15143759
1-(2-methoxyethyl)-4-(4-methoxyphenyl)triazole
CID 50852608
[(2R,3S)-3-acetyloxy-6-[(2-methoxyphenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101405813

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 132568044) is [(2R,3S,6S)-3-acetyloxy-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is COc1ccc(-c2cn(CCO[C@@H]3C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)nn2)cc1.
What is the InChIKey of [(2R,3S,6S)-3-acetyloxy-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is QRMTWXHCNJSEBR-HBMCJLEFSA-N. The full InChI is InChI=1S/C21H25N3O7/c1-14(25)29-13-20-19(30-15(2)26)8-9-21(31-20)28-11-10-24-12-18(22-23-24)16-4-6-17(27-3)7-5-16/h4-9,12,19-21H,10-11,13H2,1-3H3/t19-,20+,21-/m0/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 431.45 g/mol, XLogP of 1.75, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-3-acetyloxy-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 132568044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).