[(3aS,5R,6S,7R,7aR)-6,7-diacetyloxy-3-[(3,5-dimethylphenyl)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate

C21H27N3O7 — CID 102073000

IUPAC[(3aS,5R,6S,7R,7aR)-6,7-diacetyloxy-3-[(3,5-dimethylphenyl)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]2[C@H](N=NN2Cc2cc(C)cc(C)c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H27N3O7/c1-11-6-12(2)8-16(7-11)9-24-21-18(22-23-24)20(30-15(5)27)19(29-14(4)26)17(31-21)10-28-13(3)25/h6-8,17-21H,9-10H2,1-5H3/t17-,18-,19-,20-,21+/m1/s1
InChIKeyJYOINYNONATVTN-ONUIULTDSA-N
MW433.46 g/mol
LogP2.01
Rot. Bonds6

About [(3aS,5R,6S,7R,7aR)-6,7-diacetyloxy-3-[(3,5-dimethylphenyl)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate

[(3aS,5R,6S,7R,7aR)-6,7-diacetyloxy-3-[(3,5-dimethylphenyl)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate (PubChem CID 102073000) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is [(3aS,5R,6S,7R,7aR)-6,7-diacetyloxy-3-[(3,5-dimethylphenyl)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,5R,6S,7R,7aR)-6,7-diacetyloxy-3-[(3,5-dimethylphenyl)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate
PubChem CID102073000
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name[(3aS,5R,6S,7R,7aR)-6,7-diacetyloxy-3-[(3,5-dimethylphenyl)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]2[C@H](N=NN2Cc2cc(C)cc(C)c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H27N3O7/c1-11-6-12(2)8-16(7-11)9-24-21-18(22-23-24)20(30-15(5)27)19(29-14(4)26)17(31-21)10-28-13(3)25/h6-8,17-21H,9-10H2,1-5H3/t17-,18-,19-,20-,21+/m1/s1
InChIKeyJYOINYNONATVTN-ONUIULTDSA-N
XLogP2.01
TPSA116.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3aS,5R,6S,7R,7aR)-6,7-diacetyloxy-3-[(3,5-dimethylphenyl)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate with MolForge

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Related Compounds

[(3aS,5R,6S,7R,7aR)-6,7-diacetyloxy-3-benzyl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate
CID 102073008
[(3aS,5R,6S,7R,7aR)-6,7-diacetyloxy-3-benzyl-2,3a,5,6,7,7a-hexahydro-1H-pyrano[2,3-d]triazol-5-yl]methyl acetate
CID 11338742
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(benzylamino)oxan-2-yl]methyl acetate
CID 11373507

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6S,7R,7aR)-6,7-diacetyloxy-3-[(3,5-dimethylphenyl)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate?
The IUPAC name of [(3aS,5R,6S,7R,7aR)-6,7-diacetyloxy-3-[(3,5-dimethylphenyl)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate (CID 102073000) is [(3aS,5R,6S,7R,7aR)-6,7-diacetyloxy-3-[(3,5-dimethylphenyl)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate.
What is the SMILES notation for [(3aS,5R,6S,7R,7aR)-6,7-diacetyloxy-3-[(3,5-dimethylphenyl)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate?
The canonical SMILES for [(3aS,5R,6S,7R,7aR)-6,7-diacetyloxy-3-[(3,5-dimethylphenyl)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H]2[C@H](N=NN2Cc2cc(C)cc(C)c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3aS,5R,6S,7R,7aR)-6,7-diacetyloxy-3-[(3,5-dimethylphenyl)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate?
The InChIKey is JYOINYNONATVTN-ONUIULTDSA-N. The full InChI is InChI=1S/C21H27N3O7/c1-11-6-12(2)8-16(7-11)9-24-21-18(22-23-24)20(30-15(5)27)19(29-14(4)26)17(31-21)10-28-13(3)25/h6-8,17-21H,9-10H2,1-5H3/t17-,18-,19-,20-,21+/m1/s1.
What are the key properties of [(3aS,5R,6S,7R,7aR)-6,7-diacetyloxy-3-[(3,5-dimethylphenyl)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate?
[(3aS,5R,6S,7R,7aR)-6,7-diacetyloxy-3-[(3,5-dimethylphenyl)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate has a molecular weight of 433.46 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6S,7R,7aR)-6,7-diacetyloxy-3-[(3,5-dimethylphenyl)methyl]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate is sourced from PubChem (CID 102073000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).