[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(13-thiophen-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)oxolan-2-yl]methyl benzoate

C39H28N4O7S — CID 155761141

IUPAC[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(13-thiophen-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2c3cccnc3c3c(-c4ccsc4)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C39H28N4O7S/c44-37(24-11-4-1-5-12-24)47-21-29-33(49-38(45)25-13-6-2-7-14-25)34(50-39(46)26-15-8-3-9-16-26)36(48-29)43-28-17-10-19-40-32(28)30-31(27-18-20-51-22-27)41-23-42-35(30)43/h1-20,22-23,29,33-34,36H,21H2/t29-,33-,34-,36-/m1/s1
InChIKeyYBIBYAGQORQFHD-YBAUYUGWSA-N
MW696.74 g/mol
LogP6.91
Rot. Bonds9

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(13-thiophen-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(13-thiophen-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)oxolan-2-yl]methyl benzoate (PubChem CID 155761141) has the molecular formula C39H28N4O7S and a molecular weight of 696.74 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(13-thiophen-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(13-thiophen-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)oxolan-2-yl]methyl benzoate
PubChem CID155761141
Molecular FormulaC39H28N4O7S
Molecular Weight696.74 g/mol
Exact Mass696.17
IUPAC Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(13-thiophen-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2c3cccnc3c3c(-c4ccsc4)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C39H28N4O7S/c44-37(24-11-4-1-5-12-24)47-21-29-33(49-38(45)25-13-6-2-7-14-25)34(50-39(46)26-15-8-3-9-16-26)36(48-29)43-28-17-10-19-40-32(28)30-31(27-18-20-51-22-27)41-23-42-35(30)43/h1-20,22-23,29,33-34,36H,21H2/t29-,33-,34-,36-/m1/s1
InChIKeyYBIBYAGQORQFHD-YBAUYUGWSA-N
XLogP6.91
TPSA131.73 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.74
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(13-thiophen-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)oxolan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(13-thiophen-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(13-thiophen-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)oxolan-2-yl]methyl benzoate (CID 155761141) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(13-thiophen-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(13-thiophen-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(13-thiophen-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2c3cccnc3c3c(-c4ccsc4)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(13-thiophen-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is YBIBYAGQORQFHD-YBAUYUGWSA-N. The full InChI is InChI=1S/C39H28N4O7S/c44-37(24-11-4-1-5-12-24)47-21-29-33(49-38(45)25-13-6-2-7-14-25)34(50-39(46)26-15-8-3-9-16-26)36(48-29)43-28-17-10-19-40-32(28)30-31(27-18-20-51-22-27)41-23-42-35(30)43/h1-20,22-23,29,33-34,36H,21H2/t29-,33-,34-,36-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(13-thiophen-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)oxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(13-thiophen-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 696.74 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(13-thiophen-3-yl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 155761141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).