(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

C15H17NO4 — CID 54717265

IUPAC(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
SMILESCOc1cccc2c1O[C@@]1(C)C[C@@H]2/C(=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/h4-6,10,17H,7H2,1-3H3,(H,16,18)/b12-8-/t10-,15-/m0/s1
InChIKeyDAIHXTLDGNWBLM-SDYJPDCYSA-N
MW275.30 g/mol
LogP2.24
Rot. Bonds1

About (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

(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 (PubChem CID 54717265) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54717265
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(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
SMILESCOc1cccc2c1O[C@@]1(C)C[C@@H]2/C(=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/h4-6,10,17H,7H2,1-3H3,(H,16,18)/b12-8-/t10-,15-/m0/s1
InChIKeyDAIHXTLDGNWBLM-SDYJPDCYSA-N
XLogP2.24
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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
(1S,9R,12Z)-5-ethoxy-12-(1-hydroxyethylidene)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98220078
(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
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,9R,12Z)-12-[(E)-3-[4-(dimethylamino)phenyl]-1-hydroxyprop-2-enylidene]-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 98192764
6-methoxy-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 22430248
10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 4644426
(1R,9R)-10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 41098430
6-methoxy-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460289
4-(2,3-dimethoxyphenyl)-7,7-dimethyl-3,4-dihydro-1H-furo[3,4-b]pyridine-2,5-dione
CID 56698823
prop-2-enyl (1S,9R,13R)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045720

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc2c1O[C@@]1(C)C[C@@H]2/C(=C(\C)O)C(=O)N1.
What is the InChIKey of (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?
The InChIKey is DAIHXTLDGNWBLM-SDYJPDCYSA-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/h4-6,10,17H,7H2,1-3H3,(H,16,18)/b12-8-/t10-,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 275.30 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54717265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).