methyl (1R,10S,11S)-5-chloro-1,12,12-trihydroxy-3-methoxy-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate

C26H21ClF3NO7 — CID 140787843

IUPACmethyl (1R,10S,11S)-5-chloro-1,12,12-trihydroxy-3-methoxy-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccccc2)C2(c3ccc(C(F)(F)F)cc3)Oc3cc(Cl)nc(OC)c3[C@@]1(O)C2(O)O
InChIInChI=1S/C26H21ClF3NO7/c1-36-21-19-16(12-17(27)31-21)38-24(14-8-10-15(11-9-14)25(28,29)30)18(13-6-4-3-5-7-13)20(22(32)37-2)23(19,33)26(24,34)35/h3-12,18,20,33-35H,1-2H3/t18-,20-,23+,24?/m1/s1
InChIKeyHPQXVDXJCGPYHC-WKXYFPTFSA-N
MW551.90 g/mol
LogP3.51
Rot. Bonds4

About methyl (1R,10S,11S)-5-chloro-1,12,12-trihydroxy-3-methoxy-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate

methyl (1R,10S,11S)-5-chloro-1,12,12-trihydroxy-3-methoxy-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate (PubChem CID 140787843) has the molecular formula C26H21ClF3NO7 and a molecular weight of 551.90 g/mol. Its IUPAC name is methyl (1R,10S,11S)-5-chloro-1,12,12-trihydroxy-3-methoxy-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,10S,11S)-5-chloro-1,12,12-trihydroxy-3-methoxy-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
PubChem CID140787843
Molecular FormulaC26H21ClF3NO7
Molecular Weight551.90 g/mol
Exact Mass551.10
IUPAC Namemethyl (1R,10S,11S)-5-chloro-1,12,12-trihydroxy-3-methoxy-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccccc2)C2(c3ccc(C(F)(F)F)cc3)Oc3cc(Cl)nc(OC)c3[C@@]1(O)C2(O)O
InChIInChI=1S/C26H21ClF3NO7/c1-36-21-19-16(12-17(27)31-21)38-24(14-8-10-15(11-9-14)25(28,29)30)18(13-6-4-3-5-7-13)20(22(32)37-2)23(19,33)26(24,34)35/h3-12,18,20,33-35H,1-2H3/t18-,20-,23+,24?/m1/s1
InChIKeyHPQXVDXJCGPYHC-WKXYFPTFSA-N
XLogP3.51
TPSA118.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.90
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (1R,10S,11S)-5-chloro-1,12,12-trihydroxy-3-methoxy-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,10S,11S)-5-chloro-1,12,12-trihydroxy-3-methoxy-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
The IUPAC name of methyl (1R,10S,11S)-5-chloro-1,12,12-trihydroxy-3-methoxy-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate (CID 140787843) is methyl (1R,10S,11S)-5-chloro-1,12,12-trihydroxy-3-methoxy-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate.
What is the SMILES notation for methyl (1R,10S,11S)-5-chloro-1,12,12-trihydroxy-3-methoxy-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
The canonical SMILES for methyl (1R,10S,11S)-5-chloro-1,12,12-trihydroxy-3-methoxy-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate is COC(=O)[C@H]1[C@@H](c2ccccc2)C2(c3ccc(C(F)(F)F)cc3)Oc3cc(Cl)nc(OC)c3[C@@]1(O)C2(O)O.
What is the InChIKey of methyl (1R,10S,11S)-5-chloro-1,12,12-trihydroxy-3-methoxy-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
The InChIKey is HPQXVDXJCGPYHC-WKXYFPTFSA-N. The full InChI is InChI=1S/C26H21ClF3NO7/c1-36-21-19-16(12-17(27)31-21)38-24(14-8-10-15(11-9-14)25(28,29)30)18(13-6-4-3-5-7-13)20(22(32)37-2)23(19,33)26(24,34)35/h3-12,18,20,33-35H,1-2H3/t18-,20-,23+,24?/m1/s1.
What are the key properties of methyl (1R,10S,11S)-5-chloro-1,12,12-trihydroxy-3-methoxy-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
methyl (1R,10S,11S)-5-chloro-1,12,12-trihydroxy-3-methoxy-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate has a molecular weight of 551.90 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,10S,11S)-5-chloro-1,12,12-trihydroxy-3-methoxy-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate is sourced from PubChem (CID 140787843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).