[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(11-oxo-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate

C38H55NO10 — CID 102188733

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(11-oxo-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](N2C(=O)CC3Cc4ccccc4C2C3)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C38H55NO10/c1-35(2,3)31(41)45-20-25-27(47-32(42)36(4,5)6)28(48-33(43)37(7,8)9)29(49-34(44)38(10,11)12)30(46-25)39-24-18-21(19-26(39)40)17-22-15-13-14-16-23(22)24/h13-16,21,24-25,27-30H,17-20H2,1-12H3/t21?,24?,25-,27+,28+,29-,30-/m1/s1
InChIKeyYPOGZIJNXVQODD-KWZWNECMSA-N
MW685.85 g/mol
LogP5.71
Rot. Bonds6

About [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(11-oxo-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(11-oxo-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 102188733) has the molecular formula C38H55NO10 and a molecular weight of 685.85 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(11-oxo-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(11-oxo-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID102188733
Molecular FormulaC38H55NO10
Molecular Weight685.85 g/mol
Exact Mass685.38
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(11-oxo-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](N2C(=O)CC3Cc4ccccc4C2C3)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C38H55NO10/c1-35(2,3)31(41)45-20-25-27(47-32(42)36(4,5)6)28(48-33(43)37(7,8)9)29(49-34(44)38(10,11)12)30(46-25)39-24-18-21(19-26(39)40)17-22-15-13-14-16-23(22)24/h13-16,21,24-25,27-30H,17-20H2,1-12H3/t21?,24?,25-,27+,28+,29-,30-/m1/s1
InChIKeyYPOGZIJNXVQODD-KWZWNECMSA-N
XLogP5.71
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.85
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(11-oxo-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(11-oxo-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(11-oxo-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 102188733) is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(11-oxo-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(11-oxo-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(11-oxo-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@@H](N2C(=O)CC3Cc4ccccc4C2C3)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(11-oxo-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is YPOGZIJNXVQODD-KWZWNECMSA-N. The full InChI is InChI=1S/C38H55NO10/c1-35(2,3)31(41)45-20-25-27(47-32(42)36(4,5)6)28(48-33(43)37(7,8)9)29(49-34(44)38(10,11)12)30(46-25)39-24-18-21(19-26(39)40)17-22-15-13-14-16-23(22)24/h13-16,21,24-25,27-30H,17-20H2,1-12H3/t21?,24?,25-,27+,28+,29-,30-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(11-oxo-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(11-oxo-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 685.85 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(11-oxo-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102188733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).