(1R,9S)-12-acetyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C15H17NO4 — CID 7308235

IUPAC(1R,9S)-12-acetyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1cccc2c1O[C@@]1(C)C[C@@H]2C(C(C)=O)C(=O)N1
InChIInChI=1S/C15H17NO4/c1-8(17)12-10-7-15(2,16-14(12)18)20-13-9(10)5-4-6-11(13)19-3/h4-6,10,12H,7H2,1-3H3,(H,16,18)/t10-,12?,15-/m0/s1
InChIKeyBKHRIUJZUYVQPU-BTXGZQJSSA-N
MW275.30 g/mol
LogP1.61
Rot. Bonds2

About (1R,9S)-12-acetyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1R,9S)-12-acetyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 7308235) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (1R,9S)-12-acetyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1R,9S)-12-acetyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID7308235
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(1R,9S)-12-acetyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1cccc2c1O[C@@]1(C)C[C@@H]2C(C(C)=O)C(=O)N1
InChIInChI=1S/C15H17NO4/c1-8(17)12-10-7-15(2,16-14(12)18)20-13-9(10)5-4-6-11(13)19-3/h4-6,10,12H,7H2,1-3H3,(H,16,18)/t10-,12?,15-/m0/s1
InChIKeyBKHRIUJZUYVQPU-BTXGZQJSSA-N
XLogP1.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,9S,12S)-6-methoxy-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate
CID 98044866
12-(4-butoxybenzoyl)-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 4096156
(1S,9S,12Z)-12-(1-hydroxyethylidene)-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 54717265
(1R,9S)-12-acetyl-4-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 6989626
(1S,9R,12S)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 129370367
(1S,9R)-12-acetyl-9-methyl-4-nitro-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 7303177
benzyl (1R,9S,12R)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 25303950
(1S,9R,12R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 905070
(17Z)-17-(1-hydroxyethylidene)-4-methoxy-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
CID 54711717
(1R,9S,12S)-9-methyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 800525
(1S,9S,12R)-9-methyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 98123268
(1S,9S,12S)-N-(2,5-dimethylphenyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 98123269

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-12-acetyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1R,9S)-12-acetyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 7308235) is (1R,9S)-12-acetyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1R,9S)-12-acetyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1R,9S)-12-acetyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is COc1cccc2c1O[C@@]1(C)C[C@@H]2C(C(C)=O)C(=O)N1.
What is the InChIKey of (1R,9S)-12-acetyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is BKHRIUJZUYVQPU-BTXGZQJSSA-N. The full InChI is InChI=1S/C15H17NO4/c1-8(17)12-10-7-15(2,16-14(12)18)20-13-9(10)5-4-6-11(13)19-3/h4-6,10,12H,7H2,1-3H3,(H,16,18)/t10-,12?,15-/m0/s1.
What are the key properties of (1R,9S)-12-acetyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1R,9S)-12-acetyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 275.30 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-12-acetyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 7308235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).