(1S,2S,4R,5S,7R,8R)-7,10-dimethyl-5-phenylmethoxy-12-azatricyclo[6.3.1.04,12]dodecane-2,10-diol

C20H29NO3 — CID 134848208

IUPAC(1S,2S,4R,5S,7R,8R)-7,10-dimethyl-5-phenylmethoxy-12-azatricyclo[6.3.1.04,12]dodecane-2,10-diol
SMILESC[C@@H]1C[C@H](OCc2ccccc2)[C@H]2C[C@H](O)[C@@H]3CC(C)(O)C[C@H]1N23
InChIInChI=1S/C20H29NO3/c1-13-8-19(24-12-14-6-4-3-5-7-14)15-9-18(22)17-11-20(2,23)10-16(13)21(15)17/h3-7,13,15-19,22-23H,8-12H2,1-2H3/t13-,15-,16-,17+,18+,19+,20?/m1/s1
InChIKeyRMPUKRIQSJOFJY-ZGRXSMBPSA-N
MW331.46 g/mol
LogP2.33
Rot. Bonds3

About (1S,2S,4R,5S,7R,8R)-7,10-dimethyl-5-phenylmethoxy-12-azatricyclo[6.3.1.04,12]dodecane-2,10-diol

(1S,2S,4R,5S,7R,8R)-7,10-dimethyl-5-phenylmethoxy-12-azatricyclo[6.3.1.04,12]dodecane-2,10-diol (PubChem CID 134848208) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (1S,2S,4R,5S,7R,8R)-7,10-dimethyl-5-phenylmethoxy-12-azatricyclo[6.3.1.04,12]dodecane-2,10-diol.

Molecular Properties

Compound Name(1S,2S,4R,5S,7R,8R)-7,10-dimethyl-5-phenylmethoxy-12-azatricyclo[6.3.1.04,12]dodecane-2,10-diol
PubChem CID134848208
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(1S,2S,4R,5S,7R,8R)-7,10-dimethyl-5-phenylmethoxy-12-azatricyclo[6.3.1.04,12]dodecane-2,10-diol
SMILESC[C@@H]1C[C@H](OCc2ccccc2)[C@H]2C[C@H](O)[C@@H]3CC(C)(O)C[C@H]1N23
InChIInChI=1S/C20H29NO3/c1-13-8-19(24-12-14-6-4-3-5-7-14)15-9-18(22)17-11-20(2,23)10-16(13)21(15)17/h3-7,13,15-19,22-23H,8-12H2,1-2H3/t13-,15-,16-,17+,18+,19+,20?/m1/s1
InChIKeyRMPUKRIQSJOFJY-ZGRXSMBPSA-N
XLogP2.33
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,4R,5S,7R,8R)-7,10-dimethyl-5-phenylmethoxy-12-azatricyclo[6.3.1.04,12]dodecane-2,10-diol with MolForge

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Related Compounds

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CID 5470307
(6Z,8S,8aS)-8-methyl-6-[(2R)-2-methyl-4-phenylmethoxybutylidene]-1,2,3,5,7,8a-hexahydroindolizin-8-ol
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(2S,3aS,5S,7aS)-5-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-ol
CID 11011753
beta-6-(2-Benzyloxyethyl)-Swainsonine
CID 389715
(1R,2R,3E,9aS)-1-methyl-3-(2-methylpropylidene)-1-phenylmethoxy-4,6,7,8,9,9a-hexahydro-2H-quinolizin-2-ol
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Dayxjgjzffjxdw-vqjwofkysa-
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CID 57961358
(2R,8aR)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol
CID 89135390
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CID 13978186
(E,2R,3R,7R,8Z)-8-[(7R,8R,8aS)-7-hydroxy-8-methyl-8-phenylmethoxy-1,2,3,5,7,8a-hexahydroindolizin-6-ylidene]-8-iodo-4,7-dimethyloct-4-ene-2,3-diol
CID 15119749

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5S,7R,8R)-7,10-dimethyl-5-phenylmethoxy-12-azatricyclo[6.3.1.04,12]dodecane-2,10-diol?
The IUPAC name of (1S,2S,4R,5S,7R,8R)-7,10-dimethyl-5-phenylmethoxy-12-azatricyclo[6.3.1.04,12]dodecane-2,10-diol (CID 134848208) is (1S,2S,4R,5S,7R,8R)-7,10-dimethyl-5-phenylmethoxy-12-azatricyclo[6.3.1.04,12]dodecane-2,10-diol.
What is the SMILES notation for (1S,2S,4R,5S,7R,8R)-7,10-dimethyl-5-phenylmethoxy-12-azatricyclo[6.3.1.04,12]dodecane-2,10-diol?
The canonical SMILES for (1S,2S,4R,5S,7R,8R)-7,10-dimethyl-5-phenylmethoxy-12-azatricyclo[6.3.1.04,12]dodecane-2,10-diol is C[C@@H]1C[C@H](OCc2ccccc2)[C@H]2C[C@H](O)[C@@H]3CC(C)(O)C[C@H]1N23.
What is the InChIKey of (1S,2S,4R,5S,7R,8R)-7,10-dimethyl-5-phenylmethoxy-12-azatricyclo[6.3.1.04,12]dodecane-2,10-diol?
The InChIKey is RMPUKRIQSJOFJY-ZGRXSMBPSA-N. The full InChI is InChI=1S/C20H29NO3/c1-13-8-19(24-12-14-6-4-3-5-7-14)15-9-18(22)17-11-20(2,23)10-16(13)21(15)17/h3-7,13,15-19,22-23H,8-12H2,1-2H3/t13-,15-,16-,17+,18+,19+,20?/m1/s1.
What are the key properties of (1S,2S,4R,5S,7R,8R)-7,10-dimethyl-5-phenylmethoxy-12-azatricyclo[6.3.1.04,12]dodecane-2,10-diol?
(1S,2S,4R,5S,7R,8R)-7,10-dimethyl-5-phenylmethoxy-12-azatricyclo[6.3.1.04,12]dodecane-2,10-diol has a molecular weight of 331.46 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5S,7R,8R)-7,10-dimethyl-5-phenylmethoxy-12-azatricyclo[6.3.1.04,12]dodecane-2,10-diol is sourced from PubChem (CID 134848208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).