(2R,4aR,9aR)-7-[(E)-2-[3-[2-[[1-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-5-hydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol

C47H68ClN3O9 — CID 166463956

About (2R,4aR,9aR)-7-[(E)-2-[3-[2-[[1-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-5-hydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol

(2R,4aR,9aR)-7-[(E)-2-[3-[2-[[1-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-5-hydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol (PubChem CID 166463956) has the molecular formula C47H68ClN3O9 and a molecular weight of 854.53 g/mol. Its IUPAC name is (2R,4aR,9aR)-7-[(E)-2-[3-[2-[[1-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-5-hydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol.

Molecular Properties

• Compound Name: (2R,4aR,9aR)-7-[(E)-2-[3-[2-[[1-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-5-hydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
• PubChem CID: 166463956
• Molecular Formula: C47H68ClN3O9
• Molecular Weight: 854.53 g/mol
• Exact Mass: 853.46
• IUPAC Name: (2R,4aR,9aR)-7-[(E)-2-[3-[2-[[1-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-5-hydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
• SMILES: COc1cc(/C=C/c2cc(O)c(CC=C(C)C)c(OCCOCc3cn(CCOCCOCCOCCCCCCCl)nn3)c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
• InChI: InChI=1S/C47H68ClN3O9/c1-34(2)11-14-39-40(52)28-36(13-12-35-27-37-31-43-46(3,4)44(53)15-16-47(43,5)60-45(37)42(30-35)54-6)29-41(39)59-26-25-58-33-38-32-51(50-49-38)18-20-56-22-24-57-23-21-55-19-10-8-7-9-17-48/h11-13,27-30,32,43-44,52-53H,7-10,14-26,31,33H2,1-6H3/b13-12+/t43-,44-,47-/m1/s1
• InChIKey: NOHJZROUJXELDA-GKAQNFDPSA-N
• XLogP: 8.61
• TPSA: 135.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.53
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,9aR)-7-[(E)-2-[3-[2-[[1-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-5-hydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?

The IUPAC name of (2R,4aR,9aR)-7-[(E)-2-[3-[2-[[1-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-5-hydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol (CID 166463956) is (2R,4aR,9aR)-7-[(E)-2-[3-[2-[[1-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-5-hydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol.

What is the SMILES notation for (2R,4aR,9aR)-7-[(E)-2-[3-[2-[[1-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-5-hydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?

The canonical SMILES for (2R,4aR,9aR)-7-[(E)-2-[3-[2-[[1-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-5-hydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol is COc1cc(/C=C/c2cc(O)c(CC=C(C)C)c(OCCOCc3cn(CCOCCOCCOCCCCCCCl)nn3)c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2.

What is the InChIKey of (2R,4aR,9aR)-7-[(E)-2-[3-[2-[[1-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-5-hydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?

The InChIKey is NOHJZROUJXELDA-GKAQNFDPSA-N. The full InChI is InChI=1S/C47H68ClN3O9/c1-34(2)11-14-39-40(52)28-36(13-12-35-27-37-31-43-46(3,4)44(53)15-16-47(43,5)60-45(37)42(30-35)54-6)29-41(39)59-26-25-58-33-38-32-51(50-49-38)18-20-56-22-24-57-23-21-55-19-10-8-7-9-17-48/h11-13,27-30,32,43-44,52-53H,7-10,14-26,31,33H2,1-6H3/b13-12+/t43-,44-,47-/m1/s1.

What are the key properties of (2R,4aR,9aR)-7-[(E)-2-[3-[2-[[1-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-5-hydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol?

(2R,4aR,9aR)-7-[(E)-2-[3-[2-[[1-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-5-hydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol has a molecular weight of 854.53 g/mol, XLogP of 8.61, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,9aR)-7-[(E)-2-[3-[2-[[1-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-5-hydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol is sourced from PubChem (CID 166463956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).