(1R,5S,6S,8R,10R)-5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-ol

C24H35NO3 — CID 125005595

IUPAC(1R,5S,6S,8R,10R)-5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-ol
SMILESCC1(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(O)c(CN5CCCCC5)c4)OCC[C@@]3(C2)[C@@H]1O
InChIInChI=1S/C24H35NO3/c1-23(2)18-13-19-21(28-11-8-24(19,14-18)22(23)27)16-6-7-20(26)17(12-16)15-25-9-4-3-5-10-25/h6-7,12,18-19,21-22,26-27H,3-5,8-11,13-15H2,1-2H3/t18-,19-,21-,22-,24+/m1/s1
InChIKeyUAJZCKLEQYPGJT-JQILPUHPSA-N
MW385.55 g/mol
LogP4.25
Rot. Bonds3

About (1R,5S,6S,8R,10R)-5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-ol

(1R,5S,6S,8R,10R)-5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-ol (PubChem CID 125005595) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is (1R,5S,6S,8R,10R)-5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-ol.

Molecular Properties

Compound Name(1R,5S,6S,8R,10R)-5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-ol
PubChem CID125005595
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC Name(1R,5S,6S,8R,10R)-5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-ol
SMILESCC1(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(O)c(CN5CCCCC5)c4)OCC[C@@]3(C2)[C@@H]1O
InChIInChI=1S/C24H35NO3/c1-23(2)18-13-19-21(28-11-8-24(19,14-18)22(23)27)16-6-7-20(26)17(12-16)15-25-9-4-3-5-10-25/h6-7,12,18-19,21-22,26-27H,3-5,8-11,13-15H2,1-2H3/t18-,19-,21-,22-,24+/m1/s1
InChIKeyUAJZCKLEQYPGJT-JQILPUHPSA-N
XLogP4.25
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,8R,10R)-5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-ol?
The IUPAC name of (1R,5S,6S,8R,10R)-5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-ol (CID 125005595) is (1R,5S,6S,8R,10R)-5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-ol.
What is the SMILES notation for (1R,5S,6S,8R,10R)-5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-ol?
The canonical SMILES for (1R,5S,6S,8R,10R)-5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-ol is CC1(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(O)c(CN5CCCCC5)c4)OCC[C@@]3(C2)[C@@H]1O.
What is the InChIKey of (1R,5S,6S,8R,10R)-5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-ol?
The InChIKey is UAJZCKLEQYPGJT-JQILPUHPSA-N. The full InChI is InChI=1S/C24H35NO3/c1-23(2)18-13-19-21(28-11-8-24(19,14-18)22(23)27)16-6-7-20(26)17(12-16)15-25-9-4-3-5-10-25/h6-7,12,18-19,21-22,26-27H,3-5,8-11,13-15H2,1-2H3/t18-,19-,21-,22-,24+/m1/s1.
What are the key properties of (1R,5S,6S,8R,10R)-5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-ol?
(1R,5S,6S,8R,10R)-5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-ol has a molecular weight of 385.55 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,8R,10R)-5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-ol is sourced from PubChem (CID 125005595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).