[(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

C19H25N3O7 — CID 11338742

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@H]2[C@H](NNN2Cc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H25N3O7/c1-11(23)26-10-15-17(27-12(2)24)18(28-13(3)25)16-19(29-15)22(21-20-16)9-14-7-5-4-6-8-14/h4-8,15-21H,9-10H2,1-3H3/t15-,16-,17-,18-,19+/m1/s1
InChIKeyGRCHSUNFWCWNOW-NNIGNNQHSA-N
MW407.42 g/mol
LogP0.03
Rot. Bonds6

About [(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

[(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 (PubChem CID 11338742) has the molecular formula C19H25N3O7 and a molecular weight of 407.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11338742
Molecular FormulaC19H25N3O7
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@H]2[C@H](NNN2Cc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H25N3O7/c1-11(23)26-10-15-17(27-12(2)24)18(28-13(3)25)16-19(29-15)22(21-20-16)9-14-7-5-4-6-8-14/h4-8,15-21H,9-10H2,1-3H3/t15-,16-,17-,18-,19+/m1/s1
InChIKeyGRCHSUNFWCWNOW-NNIGNNQHSA-N
XLogP0.03
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 50.03
H-Bond Donors ≤ 52
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-benzyl-2,3a,5,6,7,7a-hexahydro-1H-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
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-azido-5-(benzylamino)oxan-2-yl]methyl acetate
CID 11373507
[(3aS,5R,6S,7R,7aR)-7-acetyloxy-3-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3a,5,6,7,7a-hexahydro-1H-pyrano[2,3-d]triazol-6-yl] acetate
CID 11477151
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-(benzylamino)-5-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)oxan-2-yl]methyl acetate
CID 101514128
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@H]2[C@H](NNN2Cc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is GRCHSUNFWCWNOW-NNIGNNQHSA-N. The full InChI is InChI=1S/C19H25N3O7/c1-11(23)26-10-15-17(27-12(2)24)18(28-13(3)25)16-19(29-15)22(21-20-16)9-14-7-5-4-6-8-14/h4-8,15-21H,9-10H2,1-3H3/t15-,16-,17-,18-,19+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 407.42 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 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-benzyl-2,3a,5,6,7,7a-hexahydro-1H-pyrano[2,3-d]triazol-5-yl]methyl acetate is sourced from PubChem (CID 11338742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).