(1R)-1-[6-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-2-pyridinyl]propan-1-ol

C19H27NO2S — CID 11256085

IUPAC(1R)-1-[6-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-2-pyridinyl]propan-1-ol
SMILESCC[C@@H](O)c1cccc([C@@H]2O[C@@H]3C[C@H]4CC[C@]3(CS2)C4(C)C)n1
InChIInChI=1S/C19H27NO2S/c1-4-15(21)13-6-5-7-14(20-13)17-22-16-10-12-8-9-19(16,11-23-17)18(12,2)3/h5-7,12,15-17,21H,4,8-11H2,1-3H3/t12-,15-,16-,17-,19-/m1/s1
InChIKeyNTXLTCASAOWWJK-QLXPXKAKSA-N
MW333.50 g/mol
LogP4.48
Rot. Bonds3

About (1R)-1-[6-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-2-pyridinyl]propan-1-ol

(1R)-1-[6-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-2-pyridinyl]propan-1-ol (PubChem CID 11256085) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is (1R)-1-[6-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-2-pyridinyl]propan-1-ol.

Molecular Properties

Compound Name(1R)-1-[6-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-2-pyridinyl]propan-1-ol
PubChem CID11256085
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC Name(1R)-1-[6-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-2-pyridinyl]propan-1-ol
SMILESCC[C@@H](O)c1cccc([C@@H]2O[C@@H]3C[C@H]4CC[C@]3(CS2)C4(C)C)n1
InChIInChI=1S/C19H27NO2S/c1-4-15(21)13-6-5-7-14(20-13)17-22-16-10-12-8-9-19(16,11-23-17)18(12,2)3/h5-7,12,15-17,21H,4,8-11H2,1-3H3/t12-,15-,16-,17-,19-/m1/s1
InChIKeyNTXLTCASAOWWJK-QLXPXKAKSA-N
XLogP4.48
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-1-[6-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-2-pyridinyl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[6-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-2-pyridinyl]propan-1-ol?
The IUPAC name of (1R)-1-[6-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-2-pyridinyl]propan-1-ol (CID 11256085) is (1R)-1-[6-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-2-pyridinyl]propan-1-ol.
What is the SMILES notation for (1R)-1-[6-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-2-pyridinyl]propan-1-ol?
The canonical SMILES for (1R)-1-[6-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-2-pyridinyl]propan-1-ol is CC[C@@H](O)c1cccc([C@@H]2O[C@@H]3C[C@H]4CC[C@]3(CS2)C4(C)C)n1.
What is the InChIKey of (1R)-1-[6-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-2-pyridinyl]propan-1-ol?
The InChIKey is NTXLTCASAOWWJK-QLXPXKAKSA-N. The full InChI is InChI=1S/C19H27NO2S/c1-4-15(21)13-6-5-7-14(20-13)17-22-16-10-12-8-9-19(16,11-23-17)18(12,2)3/h5-7,12,15-17,21H,4,8-11H2,1-3H3/t12-,15-,16-,17-,19-/m1/s1.
What are the key properties of (1R)-1-[6-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-2-pyridinyl]propan-1-ol?
(1R)-1-[6-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-2-pyridinyl]propan-1-ol has a molecular weight of 333.50 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[6-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-2-pyridinyl]propan-1-ol is sourced from PubChem (CID 11256085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).