[(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

C19H23N3O7 — CID 102073008

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@H]2[C@H](N=NN2Cc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H23N3O7/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/h4-8,15-19H,9-10H2,1-3H3/t15-,16-,17-,18-,19+/m1/s1
InChIKeyDDWYZNHHHAZRSL-NNIGNNQHSA-N
MW405.41 g/mol
LogP1.39
Rot. Bonds6

About [(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

[(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 (PubChem CID 102073008) has the molecular formula C19H23N3O7 and a molecular weight of 405.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102073008
Molecular FormulaC19H23N3O7
Molecular Weight405.41 g/mol
Exact Mass405.15
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@H]2[C@H](N=NN2Cc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H23N3O7/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/h4-8,15-19H,9-10H2,1-3H3/t15-,16-,17-,18-,19+/m1/s1
InChIKeyDDWYZNHHHAZRSL-NNIGNNQHSA-N
XLogP1.39
TPSA116.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.39
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-benzyl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate with MolForge

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Related Compounds

[(1S,3R,4S,5R,6R)-4,5-diacetyloxy-7-benzyl-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 134833642
[(2R,3R,4S,5S)-3,4-diacetyloxy-1-benzyl-5-methylpyrrolidin-2-yl]methyl acetate
CID 139051609
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(benzylamino)-6-fluorooxan-2-yl]methyl acetate
CID 132821865
[(3R,4S,5S,6S)-4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate
CID 58633650
(4-Acetyloxy-1-benzyl-5-butoxypiperidin-3-yl)methyl acetate
CID 68248721
[(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
[4,5-Diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate
CID 23574408
[(3S,5R)-4,5-diacetyloxy-1-benzyl-2,6-bis(prop-2-enyl)piperidin-3-yl] acetate
CID 42611729
[(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-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-benzyl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate (CID 102073008) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@H]2[C@H](N=NN2Cc2ccccc2)[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-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate?
The InChIKey is DDWYZNHHHAZRSL-NNIGNNQHSA-N. The full InChI is InChI=1S/C19H23N3O7/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/h4-8,15-19H,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-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate?
[(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 has a molecular weight of 405.41 g/mol, XLogP of 1.39, 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-benzyl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate is sourced from PubChem (CID 102073008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).