(1R,5R,6R,8R)-5-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one

C14H20O4 — CID 146166019

IUPAC(1R,5R,6R,8R)-5-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one
SMILESCOC1(OC)C(=O)[C@]23C=C[C@H]1C[C@H]2[C@H](O)CCC3
InChIInChI=1S/C14H20O4/c1-17-14(18-2)9-5-7-13(12(14)16)6-3-4-11(15)10(13)8-9/h5,7,9-11,15H,3-4,6,8H2,1-2H3/t9-,10-,11+,13+/m0/s1
InChIKeyNAYFYRUNBPEBAK-MEWQQHAOSA-N
MW252.31 g/mol
LogP1.28
Rot. Bonds2

About (1R,5R,6R,8R)-5-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one

(1R,5R,6R,8R)-5-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one (PubChem CID 146166019) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1R,5R,6R,8R)-5-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one.

Molecular Properties

Compound Name(1R,5R,6R,8R)-5-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one
PubChem CID146166019
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(1R,5R,6R,8R)-5-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one
SMILESCOC1(OC)C(=O)[C@]23C=C[C@H]1C[C@H]2[C@H](O)CCC3
InChIInChI=1S/C14H20O4/c1-17-14(18-2)9-5-7-13(12(14)16)6-3-4-11(15)10(13)8-9/h5,7,9-11,15H,3-4,6,8H2,1-2H3/t9-,10-,11+,13+/m0/s1
InChIKeyNAYFYRUNBPEBAK-MEWQQHAOSA-N
XLogP1.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,8R)-5-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one?
The IUPAC name of (1R,5R,6R,8R)-5-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one (CID 146166019) is (1R,5R,6R,8R)-5-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one.
What is the SMILES notation for (1R,5R,6R,8R)-5-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one?
The canonical SMILES for (1R,5R,6R,8R)-5-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one is COC1(OC)C(=O)[C@]23C=C[C@H]1C[C@H]2[C@H](O)CCC3.
What is the InChIKey of (1R,5R,6R,8R)-5-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one?
The InChIKey is NAYFYRUNBPEBAK-MEWQQHAOSA-N. The full InChI is InChI=1S/C14H20O4/c1-17-14(18-2)9-5-7-13(12(14)16)6-3-4-11(15)10(13)8-9/h5,7,9-11,15H,3-4,6,8H2,1-2H3/t9-,10-,11+,13+/m0/s1.
What are the key properties of (1R,5R,6R,8R)-5-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one?
(1R,5R,6R,8R)-5-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one has a molecular weight of 252.31 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,8R)-5-hydroxy-9,9-dimethoxytricyclo[6.2.2.01,6]dodec-11-en-10-one is sourced from PubChem (CID 146166019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).