(1S,4'S,6S,10R)-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione

C18H23NO6 — CID 101211583

IUPAC(1S,4'S,6S,10R)-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione
SMILESCOC1=CC(=O)[C@@]2(CC[C@]34NCC[C@]23CC(=O)C(OC)=C4OC)[C@@H]1O
InChIInChI=1S/C18H23NO6/c1-23-11-8-12(21)17(14(11)22)4-5-18-15(25-3)13(24-2)10(20)9-16(17,18)6-7-19-18/h8,14,19,22H,4-7,9H2,1-3H3/t14-,16+,17+,18-/m1/s1
InChIKeyMFKKBSSDRFHMPA-LAVFITLUSA-N
MW349.38 g/mol
LogP0.44
Rot. Bonds3

About (1S,4'S,6S,10R)-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione

(1S,4'S,6S,10R)-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione (PubChem CID 101211583) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is (1S,4'S,6S,10R)-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione.

Molecular Properties

Compound Name(1S,4'S,6S,10R)-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione
PubChem CID101211583
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name(1S,4'S,6S,10R)-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione
SMILESCOC1=CC(=O)[C@@]2(CC[C@]34NCC[C@]23CC(=O)C(OC)=C4OC)[C@@H]1O
InChIInChI=1S/C18H23NO6/c1-23-11-8-12(21)17(14(11)22)4-5-18-15(25-3)13(24-2)10(20)9-16(17,18)6-7-19-18/h8,14,19,22H,4-7,9H2,1-3H3/t14-,16+,17+,18-/m1/s1
InChIKeyMFKKBSSDRFHMPA-LAVFITLUSA-N
XLogP0.44
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,4'S,6S,10R)-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4'S,6S,10R)-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione?
The IUPAC name of (1S,4'S,6S,10R)-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione (CID 101211583) is (1S,4'S,6S,10R)-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione.
What is the SMILES notation for (1S,4'S,6S,10R)-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione?
The canonical SMILES for (1S,4'S,6S,10R)-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione is COC1=CC(=O)[C@@]2(CC[C@]34NCC[C@]23CC(=O)C(OC)=C4OC)[C@@H]1O.
What is the InChIKey of (1S,4'S,6S,10R)-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione?
The InChIKey is MFKKBSSDRFHMPA-LAVFITLUSA-N. The full InChI is InChI=1S/C18H23NO6/c1-23-11-8-12(21)17(14(11)22)4-5-18-15(25-3)13(24-2)10(20)9-16(17,18)6-7-19-18/h8,14,19,22H,4-7,9H2,1-3H3/t14-,16+,17+,18-/m1/s1.
What are the key properties of (1S,4'S,6S,10R)-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione?
(1S,4'S,6S,10R)-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione has a molecular weight of 349.38 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4'S,6S,10R)-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione is sourced from PubChem (CID 101211583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).