(2S,3R,4S,5S,6R)-6-(4-azidophenyl)-10,12-dimethoxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

C30H31N5O6 — CID 163272648

IUPAC(2S,3R,4S,5S,6R)-6-(4-azidophenyl)-10,12-dimethoxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
SMILESCOc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN3CC4(COC4)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(N=[N+]=[N-])cc1)O2
InChIInChI=1S/C30H31N5O6/c1-38-23-12-22-25(27(32-23)39-2)29(37)26(36)21(13-35-14-28(15-35)16-40-17-28)24(18-6-4-3-5-7-18)30(29,41-22)19-8-10-20(11-9-19)33-34-31/h3-12,21,24,26,36-37H,13-17H2,1-2H3/t21-,24-,26-,29+,30+/m1/s1
InChIKeyUXBNUAHWWDXXRC-JAQSATLNSA-N
MW557.61 g/mol
LogP3.62
Rot. Bonds7

About (2S,3R,4S,5S,6R)-6-(4-azidophenyl)-10,12-dimethoxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol

(2S,3R,4S,5S,6R)-6-(4-azidophenyl)-10,12-dimethoxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (PubChem CID 163272648) has the molecular formula C30H31N5O6 and a molecular weight of 557.61 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(4-azidophenyl)-10,12-dimethoxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-6-(4-azidophenyl)-10,12-dimethoxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
PubChem CID163272648
Molecular FormulaC30H31N5O6
Molecular Weight557.61 g/mol
Exact Mass557.23
IUPAC Name(2S,3R,4S,5S,6R)-6-(4-azidophenyl)-10,12-dimethoxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
SMILESCOc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN3CC4(COC4)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(N=[N+]=[N-])cc1)O2
InChIInChI=1S/C30H31N5O6/c1-38-23-12-22-25(27(32-23)39-2)29(37)26(36)21(13-35-14-28(15-35)16-40-17-28)24(18-6-4-3-5-7-18)30(29,41-22)19-8-10-20(11-9-19)33-34-31/h3-12,21,24,26,36-37H,13-17H2,1-2H3/t21-,24-,26-,29+,30+/m1/s1
InChIKeyUXBNUAHWWDXXRC-JAQSATLNSA-N
XLogP3.62
TPSA142.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.61
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-(4-azidophenyl)-10,12-dimethoxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The IUPAC name of (2S,3R,4S,5S,6R)-6-(4-azidophenyl)-10,12-dimethoxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol (CID 163272648) is (2S,3R,4S,5S,6R)-6-(4-azidophenyl)-10,12-dimethoxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-6-(4-azidophenyl)-10,12-dimethoxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The canonical SMILES for (2S,3R,4S,5S,6R)-6-(4-azidophenyl)-10,12-dimethoxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is COc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN3CC4(COC4)C3)[C@@H](c3ccccc3)[C@]1(c1ccc(N=[N+]=[N-])cc1)O2.
What is the InChIKey of (2S,3R,4S,5S,6R)-6-(4-azidophenyl)-10,12-dimethoxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
The InChIKey is UXBNUAHWWDXXRC-JAQSATLNSA-N. The full InChI is InChI=1S/C30H31N5O6/c1-38-23-12-22-25(27(32-23)39-2)29(37)26(36)21(13-35-14-28(15-35)16-40-17-28)24(18-6-4-3-5-7-18)30(29,41-22)19-8-10-20(11-9-19)33-34-31/h3-12,21,24,26,36-37H,13-17H2,1-2H3/t21-,24-,26-,29+,30+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-6-(4-azidophenyl)-10,12-dimethoxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol?
(2S,3R,4S,5S,6R)-6-(4-azidophenyl)-10,12-dimethoxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol has a molecular weight of 557.61 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-6-(4-azidophenyl)-10,12-dimethoxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol is sourced from PubChem (CID 163272648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).