(1S,4R,6S,8Z)-8-hydroxyimino-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadecan-2-one

C17H28N2O2 — CID 102020956

IUPAC(1S,4R,6S,8Z)-8-hydroxyimino-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadecan-2-one
SMILESC[C@H]1CC(=O)[C@]23CCCN(C)CCCC2/C(=N\O)C[C@@H]3C1
InChIInChI=1S/C17H28N2O2/c1-12-9-13-11-15(18-21)14-5-3-7-19(2)8-4-6-17(13,14)16(20)10-12/h12-14,21H,3-11H2,1-2H3/b18-15-/t12-,13+,14?,17+/m1/s1
InChIKeyGDGOOJCMHJBGOT-LITFOURTSA-N
MW292.42 g/mol
LogP2.94
Rot. Bonds

About (1S,4R,6S,8Z)-8-hydroxyimino-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadecan-2-one

(1S,4R,6S,8Z)-8-hydroxyimino-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadecan-2-one (PubChem CID 102020956) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is (1S,4R,6S,8Z)-8-hydroxyimino-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadecan-2-one.

Molecular Properties

Compound Name(1S,4R,6S,8Z)-8-hydroxyimino-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadecan-2-one
PubChem CID102020956
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name(1S,4R,6S,8Z)-8-hydroxyimino-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadecan-2-one
SMILESC[C@H]1CC(=O)[C@]23CCCN(C)CCCC2/C(=N\O)C[C@@H]3C1
InChIInChI=1S/C17H28N2O2/c1-12-9-13-11-15(18-21)14-5-3-7-19(2)8-4-6-17(13,14)16(20)10-12/h12-14,21H,3-11H2,1-2H3/b18-15-/t12-,13+,14?,17+/m1/s1
InChIKeyGDGOOJCMHJBGOT-LITFOURTSA-N
XLogP2.94
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,8Z)-8-hydroxyimino-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadecan-2-one?
The IUPAC name of (1S,4R,6S,8Z)-8-hydroxyimino-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadecan-2-one (CID 102020956) is (1S,4R,6S,8Z)-8-hydroxyimino-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadecan-2-one.
What is the SMILES notation for (1S,4R,6S,8Z)-8-hydroxyimino-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadecan-2-one?
The canonical SMILES for (1S,4R,6S,8Z)-8-hydroxyimino-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadecan-2-one is C[C@H]1CC(=O)[C@]23CCCN(C)CCCC2/C(=N\O)C[C@@H]3C1.
What is the InChIKey of (1S,4R,6S,8Z)-8-hydroxyimino-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadecan-2-one?
The InChIKey is GDGOOJCMHJBGOT-LITFOURTSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-12-9-13-11-15(18-21)14-5-3-7-19(2)8-4-6-17(13,14)16(20)10-12/h12-14,21H,3-11H2,1-2H3/b18-15-/t12-,13+,14?,17+/m1/s1.
What are the key properties of (1S,4R,6S,8Z)-8-hydroxyimino-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadecan-2-one?
(1S,4R,6S,8Z)-8-hydroxyimino-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadecan-2-one has a molecular weight of 292.42 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,8Z)-8-hydroxyimino-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadecan-2-one is sourced from PubChem (CID 102020956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).