[(4R,5S,6S)-4-acetyloxy-3-dodecyl-6-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-5-yl] acetate

C56H71N3O9 — CID 56651796

About [(4R,5S,6S)-4-acetyloxy-3-dodecyl-6-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-5-yl] acetate

[(4R,5S,6S)-4-acetyloxy-3-dodecyl-6-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-5-yl] acetate (PubChem CID 56651796) has the molecular formula C56H71N3O9 and a molecular weight of 930.20 g/mol. Its IUPAC name is [(4R,5S,6S)-4-acetyloxy-3-dodecyl-6-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-5-yl] acetate.

Molecular Properties

• Compound Name: [(4R,5S,6S)-4-acetyloxy-3-dodecyl-6-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-5-yl] acetate
• PubChem CID: 56651796
• Molecular Formula: C56H71N3O9
• Molecular Weight: 930.20 g/mol
• Exact Mass: 929.52
• IUPAC Name: [(4R,5S,6S)-4-acetyloxy-3-dodecyl-6-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-5-yl] acetate
• SMILES: CCCCCCCCCCCCc1nnn2c1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2C[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C56H71N3O9/c1-4-5-6-7-8-9-10-11-12-25-34-47-51-55(67-42(3)61)52(66-41(2)60)48(59(51)58-57-47)35-49-53(63-37-44-28-19-14-20-29-44)56(65-39-46-32-23-16-24-33-46)54(64-38-45-30-21-15-22-31-45)50(68-49)40-62-36-43-26-17-13-18-27-43/h13-24,26-33,48-50,52-56H,4-12,25,34-40H2,1-3H3/t48-,49+,50+,52-,53-,54-,55+,56+/m0/s1
• InChIKey: OFFUKGLPOUBSFK-MMOZGJAGSA-N
• XLogP: 10.96
• TPSA: 129.46 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.20
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6S)-4-acetyloxy-3-dodecyl-6-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-5-yl] acetate?

The IUPAC name of [(4R,5S,6S)-4-acetyloxy-3-dodecyl-6-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-5-yl] acetate (CID 56651796) is [(4R,5S,6S)-4-acetyloxy-3-dodecyl-6-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-5-yl] acetate.

What is the SMILES notation for [(4R,5S,6S)-4-acetyloxy-3-dodecyl-6-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-5-yl] acetate?

The canonical SMILES for [(4R,5S,6S)-4-acetyloxy-3-dodecyl-6-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-5-yl] acetate is CCCCCCCCCCCCc1nnn2c1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2C[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of [(4R,5S,6S)-4-acetyloxy-3-dodecyl-6-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-5-yl] acetate?

The InChIKey is OFFUKGLPOUBSFK-MMOZGJAGSA-N. The full InChI is InChI=1S/C56H71N3O9/c1-4-5-6-7-8-9-10-11-12-25-34-47-51-55(67-42(3)61)52(66-41(2)60)48(59(51)58-57-47)35-49-53(63-37-44-28-19-14-20-29-44)56(65-39-46-32-23-16-24-33-46)54(64-38-45-30-21-15-22-31-45)50(68-49)40-62-36-43-26-17-13-18-27-43/h13-24,26-33,48-50,52-56H,4-12,25,34-40H2,1-3H3/t48-,49+,50+,52-,53-,54-,55+,56+/m0/s1.

What are the key properties of [(4R,5S,6S)-4-acetyloxy-3-dodecyl-6-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-5-yl] acetate?

[(4R,5S,6S)-4-acetyloxy-3-dodecyl-6-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-5-yl] acetate has a molecular weight of 930.20 g/mol, XLogP of 10.96, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S,6S)-4-acetyloxy-3-dodecyl-6-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-5-yl] acetate is sourced from PubChem (CID 56651796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).