(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

C15H17NO4 — CID 6989626

IUPAC(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
SMILESCOc1ccc2c(c1)[C@@H]1C[C@@](C)(NC(=O)C1C(C)=O)O2
InChIInChI=1S/C15H17NO4/c1-8(17)13-11-7-15(2,16-14(13)18)20-12-5-4-9(19-3)6-10(11)12/h4-6,11,13H,7H2,1-3H3,(H,16,18)/t11-,13?,15-/m0/s1
InChIKeyZISMIWQDVRLQMY-BJLZJLDMSA-N
MW275.30 g/mol
LogP1.61
Rot. Bonds2

About (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

(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 (PubChem CID 6989626) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6989626
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(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
SMILESCOc1ccc2c(c1)[C@@H]1C[C@@](C)(NC(=O)C1C(C)=O)O2
InChIInChI=1S/C15H17NO4/c1-8(17)13-11-7-15(2,16-14(13)18)20-12-5-4-9(19-3)6-10(11)12/h4-6,11,13H,7H2,1-3H3,(H,16,18)/t11-,13?,15-/m0/s1
InChIKeyZISMIWQDVRLQMY-BJLZJLDMSA-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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)[C@@H]1C[C@@](C)(NC(=O)C1C(C)=O)O2.
What is the InChIKey of (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?
The InChIKey is ZISMIWQDVRLQMY-BJLZJLDMSA-N. The full InChI is InChI=1S/C15H17NO4/c1-8(17)13-11-7-15(2,16-14(13)18)20-12-5-4-9(19-3)6-10(11)12/h4-6,11,13H,7H2,1-3H3,(H,16,18)/t11-,13?,15-/m0/s1.
What are the key properties of (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?
(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 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-4-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 6989626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).