(1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadec-3-en-2-one

C17H27NO2 — CID 73334403

IUPAC(1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadec-3-en-2-one
SMILESCC1=CC(=O)[C@]23CCCN(C)CCC[C@H]2[C@H](O)C[C@@H]3C1
InChIInChI=1S/C17H27NO2/c1-12-9-13-11-15(19)14-5-3-7-18(2)8-4-6-17(13,14)16(20)10-12/h10,13-15,19H,3-9,11H2,1-2H3/t13-,14-,15+,17-/m0/s1
InChIKeyOYJWFBUGWXGJDK-MPTYRVRUSA-N
MW277.41 g/mol
LogP2.39
Rot. Bonds

About (1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadec-3-en-2-one

(1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadec-3-en-2-one (PubChem CID 73334403) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadec-3-en-2-one.

Molecular Properties

Compound Name(1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadec-3-en-2-one
PubChem CID73334403
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadec-3-en-2-one
SMILESCC1=CC(=O)[C@]23CCCN(C)CCC[C@H]2[C@H](O)C[C@@H]3C1
InChIInChI=1S/C17H27NO2/c1-12-9-13-11-15(19)14-5-3-7-18(2)8-4-6-17(13,14)16(20)10-12/h10,13-15,19H,3-9,11H2,1-2H3/t13-,14-,15+,17-/m0/s1
InChIKeyOYJWFBUGWXGJDK-MPTYRVRUSA-N
XLogP2.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadec-3-en-2-one?
The IUPAC name of (1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadec-3-en-2-one (CID 73334403) is (1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadec-3-en-2-one.
What is the SMILES notation for (1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadec-3-en-2-one?
The canonical SMILES for (1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadec-3-en-2-one is CC1=CC(=O)[C@]23CCCN(C)CCC[C@H]2[C@H](O)C[C@@H]3C1.
What is the InChIKey of (1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadec-3-en-2-one?
The InChIKey is OYJWFBUGWXGJDK-MPTYRVRUSA-N. The full InChI is InChI=1S/C17H27NO2/c1-12-9-13-11-15(19)14-5-3-7-18(2)8-4-6-17(13,14)16(20)10-12/h10,13-15,19H,3-9,11H2,1-2H3/t13-,14-,15+,17-/m0/s1.
What are the key properties of (1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadec-3-en-2-one?
(1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadec-3-en-2-one has a molecular weight of 277.41 g/mol, XLogP of 2.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadec-3-en-2-one is sourced from PubChem (CID 73334403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).