(1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadeca-3,10-dien-2-one

C17H25NO2 — CID 163002087

IUPAC(1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadeca-3,10-dien-2-one
SMILESCC1=CC(=O)[C@]23CCCN(C)CC=C[C@H]2[C@H](O)C[C@@H]3C1
InChIInChI=1S/C17H25NO2/c1-12-9-13-11-15(19)14-5-3-7-18(2)8-4-6-17(13,14)16(20)10-12/h3,5,10,13-15,19H,4,6-9,11H2,1-2H3/t13-,14-,15+,17-/m0/s1
InChIKeyPAVOPTOUFJIDOV-MPTYRVRUSA-N
MW275.39 g/mol
LogP2.17
Rot. Bonds

About (1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadeca-3,10-dien-2-one

(1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadeca-3,10-dien-2-one (PubChem CID 163002087) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadeca-3,10-dien-2-one.

Molecular Properties

Compound Name(1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadeca-3,10-dien-2-one
PubChem CID163002087
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadeca-3,10-dien-2-one
SMILESCC1=CC(=O)[C@]23CCCN(C)CC=C[C@H]2[C@H](O)C[C@@H]3C1
InChIInChI=1S/C17H25NO2/c1-12-9-13-11-15(19)14-5-3-7-18(2)8-4-6-17(13,14)16(20)10-12/h3,5,10,13-15,19H,4,6-9,11H2,1-2H3/t13-,14-,15+,17-/m0/s1
InChIKeyPAVOPTOUFJIDOV-MPTYRVRUSA-N
XLogP2.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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]hexadeca-3,10-dien-2-one?
The IUPAC name of (1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadeca-3,10-dien-2-one (CID 163002087) is (1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadeca-3,10-dien-2-one.
What is the SMILES notation for (1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadeca-3,10-dien-2-one?
The canonical SMILES for (1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadeca-3,10-dien-2-one is CC1=CC(=O)[C@]23CCCN(C)CC=C[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]hexadeca-3,10-dien-2-one?
The InChIKey is PAVOPTOUFJIDOV-MPTYRVRUSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-9-13-11-15(19)14-5-3-7-18(2)8-4-6-17(13,14)16(20)10-12/h3,5,10,13-15,19H,4,6-9,11H2,1-2H3/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]hexadeca-3,10-dien-2-one?
(1S,6S,8R,9R)-8-hydroxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadeca-3,10-dien-2-one has a molecular weight of 275.39 g/mol, XLogP of 2.17, 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]hexadeca-3,10-dien-2-one is sourced from PubChem (CID 163002087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).