(1R,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

C16H21NO2 — CID 86278691

IUPAC(1R,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILES[O-][NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C16H21NO2/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,14(11)10-12)7-8-17(15)19/h4-5,10,13,15,17-18H,1-3,6-9H2/t13-,15+,16+/m0/s1
InChIKeyPYSLAXNKITVDGO-NUEKZKHPSA-N
MW259.35 g/mol
LogP1.53
Rot. Bonds

About (1R,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

(1R,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (PubChem CID 86278691) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (1R,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1R,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
PubChem CID86278691
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(1R,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILES[O-][NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C16H21NO2/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,14(11)10-12)7-8-17(15)19/h4-5,10,13,15,17-18H,1-3,6-9H2/t13-,15+,16+/m0/s1
InChIKeyPYSLAXNKITVDGO-NUEKZKHPSA-N
XLogP1.53
TPSA47.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The IUPAC name of (1R,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (CID 86278691) is (1R,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1R,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1R,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is [O-][NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.
What is the InChIKey of (1R,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The InChIKey is PYSLAXNKITVDGO-NUEKZKHPSA-N. The full InChI is InChI=1S/C16H21NO2/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,14(11)10-12)7-8-17(15)19/h4-5,10,13,15,17-18H,1-3,6-9H2/t13-,15+,16+/m0/s1.
What are the key properties of (1R,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
(1R,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol has a molecular weight of 259.35 g/mol, XLogP of 1.53, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 86278691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).