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

C23H33NO3 — CID 110134820

IUPAC(5S,6S,8R,10R)-9,9-dimethyl-5-[3-(morpholin-4-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol
SMILESCC1(C)[C@@H]2C[C@@H]3[C@@H](c4cccc(CN5CCOCC5)c4)OCCC3(C2)[C@@H]1O
InChIInChI=1S/C23H33NO3/c1-22(2)18-13-19-20(27-9-6-23(19,14-18)21(22)25)17-5-3-4-16(12-17)15-24-7-10-26-11-8-24/h3-5,12,18-21,25H,6-11,13-15H2,1-2H3/t18-,19-,20-,21-,23?/m1/s1
InChIKeyLRHXODIKVZDUKO-OPMOUVDSSA-N
MW371.52 g/mol
LogP3.39
Rot. Bonds3

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

(5S,6S,8R,10R)-9,9-dimethyl-5-[3-(morpholin-4-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol (PubChem CID 110134820) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is (5S,6S,8R,10R)-9,9-dimethyl-5-[3-(morpholin-4-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol.

Molecular Properties

Compound Name(5S,6S,8R,10R)-9,9-dimethyl-5-[3-(morpholin-4-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol
PubChem CID110134820
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name(5S,6S,8R,10R)-9,9-dimethyl-5-[3-(morpholin-4-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol
SMILESCC1(C)[C@@H]2C[C@@H]3[C@@H](c4cccc(CN5CCOCC5)c4)OCCC3(C2)[C@@H]1O
InChIInChI=1S/C23H33NO3/c1-22(2)18-13-19-20(27-9-6-23(19,14-18)21(22)25)17-5-3-4-16(12-17)15-24-7-10-26-11-8-24/h3-5,12,18-21,25H,6-11,13-15H2,1-2H3/t18-,19-,20-,21-,23?/m1/s1
InChIKeyLRHXODIKVZDUKO-OPMOUVDSSA-N
XLogP3.39
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,6S,8R,10R)-9,9-dimethyl-5-[3-(morpholin-4-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol?
The IUPAC name of (5S,6S,8R,10R)-9,9-dimethyl-5-[3-(morpholin-4-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol (CID 110134820) is (5S,6S,8R,10R)-9,9-dimethyl-5-[3-(morpholin-4-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol.
What is the SMILES notation for (5S,6S,8R,10R)-9,9-dimethyl-5-[3-(morpholin-4-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol?
The canonical SMILES for (5S,6S,8R,10R)-9,9-dimethyl-5-[3-(morpholin-4-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol is CC1(C)[C@@H]2C[C@@H]3[C@@H](c4cccc(CN5CCOCC5)c4)OCCC3(C2)[C@@H]1O.
What is the InChIKey of (5S,6S,8R,10R)-9,9-dimethyl-5-[3-(morpholin-4-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol?
The InChIKey is LRHXODIKVZDUKO-OPMOUVDSSA-N. The full InChI is InChI=1S/C23H33NO3/c1-22(2)18-13-19-20(27-9-6-23(19,14-18)21(22)25)17-5-3-4-16(12-17)15-24-7-10-26-11-8-24/h3-5,12,18-21,25H,6-11,13-15H2,1-2H3/t18-,19-,20-,21-,23?/m1/s1.
What are the key properties of (5S,6S,8R,10R)-9,9-dimethyl-5-[3-(morpholin-4-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol?
(5S,6S,8R,10R)-9,9-dimethyl-5-[3-(morpholin-4-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol has a molecular weight of 371.52 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,8R,10R)-9,9-dimethyl-5-[3-(morpholin-4-ylmethyl)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol is sourced from PubChem (CID 110134820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).