[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl butanoate

C30H41N3O9 — CID 71541580

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C30H41N3O9/c1-5-12-23(34)38-19-22-27(40-24(35)13-6-2)28(41-25(36)14-7-3)29(42-26(37)15-8-4)30(39-22)33-18-21(31-32-33)20-16-10-9-11-17-20/h9-11,16-18,22,27-30H,5-8,12-15,19H2,1-4H3/t22-,27-,28+,29-,30-/m1/s1
InChIKeyJZQVFOIWCBFNGG-NRCRZUOTSA-N
MW587.67 g/mol
LogP4.32
Rot. Bonds15

About [(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl butanoate

[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl butanoate (PubChem CID 71541580) has the molecular formula C30H41N3O9 and a molecular weight of 587.67 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl butanoate
PubChem CID71541580
Molecular FormulaC30H41N3O9
Molecular Weight587.67 g/mol
Exact Mass587.28
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C30H41N3O9/c1-5-12-23(34)38-19-22-27(40-24(35)13-6-2)28(41-25(36)14-7-3)29(42-26(37)15-8-4)30(39-22)33-18-21(31-32-33)20-16-10-9-11-17-20/h9-11,16-18,22,27-30H,5-8,12-15,19H2,1-4H3/t22-,27-,28+,29-,30-/m1/s1
InChIKeyJZQVFOIWCBFNGG-NRCRZUOTSA-N
XLogP4.32
TPSA145.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 54.32
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-tri(butanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl butanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl butanoate (CID 71541580) is [(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl butanoate is CCCC(=O)OC[C@H]1O[C@@H](n2cc(-c3ccccc3)nn2)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl butanoate?
The InChIKey is JZQVFOIWCBFNGG-NRCRZUOTSA-N. The full InChI is InChI=1S/C30H41N3O9/c1-5-12-23(34)38-19-22-27(40-24(35)13-6-2)28(41-25(36)14-7-3)29(42-26(37)15-8-4)30(39-22)33-18-21(31-32-33)20-16-10-9-11-17-20/h9-11,16-18,22,27-30H,5-8,12-15,19H2,1-4H3/t22-,27-,28+,29-,30-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl butanoate?
[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl butanoate has a molecular weight of 587.67 g/mol, XLogP of 4.32, 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-tri(butanoyloxy)-6-(4-phenyltriazol-1-yl)oxan-2-yl]methyl butanoate is sourced from PubChem (CID 71541580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).