(1R,3E,7E,11S)-12-diazo-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7,14-trien-13-one

C18H24N2O — CID 11522035

IUPAC(1R,3E,7E,11S)-12-diazo-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7,14-trien-13-one
SMILESC/C1=C\C[C@]2(C)C=CC(=O)C(=[N+]=[N-])[C@H]2CC/C(C)=C/CC1
InChIInChI=1S/C18H24N2O/c1-13-5-4-6-14(2)9-11-18(3)12-10-16(21)17(20-19)15(18)8-7-13/h5,9-10,12,15H,4,6-8,11H2,1-3H3/b13-5+,14-9+/t15-,18-/m1/s1
InChIKeyHPTVUCMMIPYAGH-DKFYBKISSA-N
MW284.40 g/mol
LogP4.28
Rot. Bonds

About (1R,3E,7E,11S)-12-diazo-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7,14-trien-13-one

(1R,3E,7E,11S)-12-diazo-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7,14-trien-13-one (PubChem CID 11522035) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is (1R,3E,7E,11S)-12-diazo-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7,14-trien-13-one.

Molecular Properties

Compound Name(1R,3E,7E,11S)-12-diazo-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7,14-trien-13-one
PubChem CID11522035
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name(1R,3E,7E,11S)-12-diazo-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7,14-trien-13-one
SMILESC/C1=C\C[C@]2(C)C=CC(=O)C(=[N+]=[N-])[C@H]2CC/C(C)=C/CC1
InChIInChI=1S/C18H24N2O/c1-13-5-4-6-14(2)9-11-18(3)12-10-16(21)17(20-19)15(18)8-7-13/h5,9-10,12,15H,4,6-8,11H2,1-3H3/b13-5+,14-9+/t15-,18-/m1/s1
InChIKeyHPTVUCMMIPYAGH-DKFYBKISSA-N
XLogP4.28
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3E,7E,11S)-12-diazo-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7,14-trien-13-one?
The IUPAC name of (1R,3E,7E,11S)-12-diazo-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7,14-trien-13-one (CID 11522035) is (1R,3E,7E,11S)-12-diazo-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7,14-trien-13-one.
What is the SMILES notation for (1R,3E,7E,11S)-12-diazo-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7,14-trien-13-one?
The canonical SMILES for (1R,3E,7E,11S)-12-diazo-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7,14-trien-13-one is C/C1=C\C[C@]2(C)C=CC(=O)C(=[N+]=[N-])[C@H]2CC/C(C)=C/CC1.
What is the InChIKey of (1R,3E,7E,11S)-12-diazo-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7,14-trien-13-one?
The InChIKey is HPTVUCMMIPYAGH-DKFYBKISSA-N. The full InChI is InChI=1S/C18H24N2O/c1-13-5-4-6-14(2)9-11-18(3)12-10-16(21)17(20-19)15(18)8-7-13/h5,9-10,12,15H,4,6-8,11H2,1-3H3/b13-5+,14-9+/t15-,18-/m1/s1.
What are the key properties of (1R,3E,7E,11S)-12-diazo-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7,14-trien-13-one?
(1R,3E,7E,11S)-12-diazo-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7,14-trien-13-one has a molecular weight of 284.40 g/mol, XLogP of 4.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,7E,11S)-12-diazo-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7,14-trien-13-one is sourced from PubChem (CID 11522035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).