[(2R,3R,4S,5R,6R)-3,4,5-tris(3-methylbutanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl 3-methylbutanoate

C34H49N3O9 — CID 71541697

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-tris(3-methylbutanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C
InChIInChI=1S/C34H49N3O9/c1-20(2)14-27(38)42-19-26-31(44-28(39)15-21(3)4)32(45-29(40)16-22(5)6)33(46-30(41)17-23(7)8)34(43-26)37-18-25(35-36-37)24-12-10-9-11-13-24/h9-13,18,20-23,26,31-34H,14-17,19H2,1-8H3/t26-,31-,32+,33-,34-/m1/s1
InChIKeyUFFRYPVMFMWBII-VQHOHFBQSA-N
MW643.78 g/mol
LogP5.31
Rot. Bonds15

About [(2R,3R,4S,5R,6R)-3,4,5-tris(3-methylbutanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl 3-methylbutanoate

[(2R,3R,4S,5R,6R)-3,4,5-tris(3-methylbutanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl 3-methylbutanoate (PubChem CID 71541697) has the molecular formula C34H49N3O9 and a molecular weight of 643.78 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tris(3-methylbutanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-tris(3-methylbutanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl 3-methylbutanoate
PubChem CID71541697
Molecular FormulaC34H49N3O9
Molecular Weight643.78 g/mol
Exact Mass643.35
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-tris(3-methylbutanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C
InChIInChI=1S/C34H49N3O9/c1-20(2)14-27(38)42-19-26-31(44-28(39)15-21(3)4)32(45-29(40)16-22(5)6)33(46-30(41)17-23(7)8)34(43-26)37-18-25(35-36-37)24-12-10-9-11-13-24/h9-13,18,20-23,26,31-34H,14-17,19H2,1-8H3/t26-,31-,32+,33-,34-/m1/s1
InChIKeyUFFRYPVMFMWBII-VQHOHFBQSA-N
XLogP5.31
TPSA145.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.78
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tris(3-methylbutanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl 3-methylbutanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tris(3-methylbutanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl 3-methylbutanoate (CID 71541697) is [(2R,3R,4S,5R,6R)-3,4,5-tris(3-methylbutanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tris(3-methylbutanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl 3-methylbutanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tris(3-methylbutanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl 3-methylbutanoate is CC(C)CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tris(3-methylbutanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl 3-methylbutanoate?
The InChIKey is UFFRYPVMFMWBII-VQHOHFBQSA-N. The full InChI is InChI=1S/C34H49N3O9/c1-20(2)14-27(38)42-19-26-31(44-28(39)15-21(3)4)32(45-29(40)16-22(5)6)33(46-30(41)17-23(7)8)34(43-26)37-18-25(35-36-37)24-12-10-9-11-13-24/h9-13,18,20-23,26,31-34H,14-17,19H2,1-8H3/t26-,31-,32+,33-,34-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tris(3-methylbutanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl 3-methylbutanoate?
[(2R,3R,4S,5R,6R)-3,4,5-tris(3-methylbutanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl 3-methylbutanoate has a molecular weight of 643.78 g/mol, XLogP of 5.31, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-tris(3-methylbutanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 71541697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).