methyl (1R,9R,10S,11S)-1-hydroxy-5-methoxy-9-(4-methoxyphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate

C26H23NO7 — CID 175767159

IUPACmethyl (1R,9R,10S,11S)-1-hydroxy-5-methoxy-9-(4-methoxyphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cnc3[C@@]1(O)C2=O
InChIInChI=1S/C26H23NO7/c1-31-17-11-9-16(10-12-17)26-20(15-7-5-4-6-8-15)21(23(28)33-3)25(30,24(26)29)22-19(34-26)13-18(32-2)14-27-22/h4-14,20-21,30H,1-3H3/t20-,21-,25-,26+/m1/s1
InChIKeySFDARLCINLUPFL-ZEZQGNGESA-N
MW461.47 g/mol
LogP2.73
Rot. Bonds5

About methyl (1R,9R,10S,11S)-1-hydroxy-5-methoxy-9-(4-methoxyphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate

methyl (1R,9R,10S,11S)-1-hydroxy-5-methoxy-9-(4-methoxyphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate (PubChem CID 175767159) has the molecular formula C26H23NO7 and a molecular weight of 461.47 g/mol. Its IUPAC name is methyl (1R,9R,10S,11S)-1-hydroxy-5-methoxy-9-(4-methoxyphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,10S,11S)-1-hydroxy-5-methoxy-9-(4-methoxyphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
PubChem CID175767159
Molecular FormulaC26H23NO7
Molecular Weight461.47 g/mol
Exact Mass461.15
IUPAC Namemethyl (1R,9R,10S,11S)-1-hydroxy-5-methoxy-9-(4-methoxyphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cnc3[C@@]1(O)C2=O
InChIInChI=1S/C26H23NO7/c1-31-17-11-9-16(10-12-17)26-20(15-7-5-4-6-8-15)21(23(28)33-3)25(30,24(26)29)22-19(34-26)13-18(32-2)14-27-22/h4-14,20-21,30H,1-3H3/t20-,21-,25-,26+/m1/s1
InChIKeySFDARLCINLUPFL-ZEZQGNGESA-N
XLogP2.73
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (1R,9R,10S,11S)-1-hydroxy-5-methoxy-9-(4-methoxyphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,11S)-1-hydroxy-5-methoxy-9-(4-methoxyphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
The IUPAC name of methyl (1R,9R,10S,11S)-1-hydroxy-5-methoxy-9-(4-methoxyphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate (CID 175767159) is methyl (1R,9R,10S,11S)-1-hydroxy-5-methoxy-9-(4-methoxyphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate.
What is the SMILES notation for methyl (1R,9R,10S,11S)-1-hydroxy-5-methoxy-9-(4-methoxyphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
The canonical SMILES for methyl (1R,9R,10S,11S)-1-hydroxy-5-methoxy-9-(4-methoxyphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate is COC(=O)[C@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cnc3[C@@]1(O)C2=O.
What is the InChIKey of methyl (1R,9R,10S,11S)-1-hydroxy-5-methoxy-9-(4-methoxyphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
The InChIKey is SFDARLCINLUPFL-ZEZQGNGESA-N. The full InChI is InChI=1S/C26H23NO7/c1-31-17-11-9-16(10-12-17)26-20(15-7-5-4-6-8-15)21(23(28)33-3)25(30,24(26)29)22-19(34-26)13-18(32-2)14-27-22/h4-14,20-21,30H,1-3H3/t20-,21-,25-,26+/m1/s1.
What are the key properties of methyl (1R,9R,10S,11S)-1-hydroxy-5-methoxy-9-(4-methoxyphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
methyl (1R,9R,10S,11S)-1-hydroxy-5-methoxy-9-(4-methoxyphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate has a molecular weight of 461.47 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,10S,11S)-1-hydroxy-5-methoxy-9-(4-methoxyphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate is sourced from PubChem (CID 175767159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).