(1S,10S)-4,9,14,14-tetramethoxy-9-azatricyclo[8.3.1.02,7]tetradeca-2(7),3,5-triene-8,12-dione

C17H21NO6 — CID 132505420

IUPAC(1S,10S)-4,9,14,14-tetramethoxy-9-azatricyclo[8.3.1.02,7]tetradeca-2(7),3,5-triene-8,12-dione
SMILESCOc1ccc2c(c1)[C@@H]1CC(=O)C[C@H](N(OC)C2=O)C1(OC)OC
InChIInChI=1S/C17H21NO6/c1-21-11-5-6-12-13(9-11)14-7-10(19)8-15(17(14,22-2)23-3)18(24-4)16(12)20/h5-6,9,14-15H,7-8H2,1-4H3/t14-,15-/m0/s1
InChIKeyWHDVRDTUHOIKRI-GJZGRUSLSA-N
MW335.36 g/mol
LogP1.52
Rot. Bonds4

About (1S,10S)-4,9,14,14-tetramethoxy-9-azatricyclo[8.3.1.02,7]tetradeca-2(7),3,5-triene-8,12-dione

(1S,10S)-4,9,14,14-tetramethoxy-9-azatricyclo[8.3.1.02,7]tetradeca-2(7),3,5-triene-8,12-dione (PubChem CID 132505420) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is (1S,10S)-4,9,14,14-tetramethoxy-9-azatricyclo[8.3.1.02,7]tetradeca-2(7),3,5-triene-8,12-dione.

Molecular Properties

Compound Name(1S,10S)-4,9,14,14-tetramethoxy-9-azatricyclo[8.3.1.02,7]tetradeca-2(7),3,5-triene-8,12-dione
PubChem CID132505420
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name(1S,10S)-4,9,14,14-tetramethoxy-9-azatricyclo[8.3.1.02,7]tetradeca-2(7),3,5-triene-8,12-dione
SMILESCOc1ccc2c(c1)[C@@H]1CC(=O)C[C@H](N(OC)C2=O)C1(OC)OC
InChIInChI=1S/C17H21NO6/c1-21-11-5-6-12-13(9-11)14-7-10(19)8-15(17(14,22-2)23-3)18(24-4)16(12)20/h5-6,9,14-15H,7-8H2,1-4H3/t14-,15-/m0/s1
InChIKeyWHDVRDTUHOIKRI-GJZGRUSLSA-N
XLogP1.52
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,10S)-4,9,14,14-tetramethoxy-9-azatricyclo[8.3.1.02,7]tetradeca-2(7),3,5-triene-8,12-dione with MolForge

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Related Compounds

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CID 146286807
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Frequently Asked Questions

What is the IUPAC name of (1S,10S)-4,9,14,14-tetramethoxy-9-azatricyclo[8.3.1.02,7]tetradeca-2(7),3,5-triene-8,12-dione?
The IUPAC name of (1S,10S)-4,9,14,14-tetramethoxy-9-azatricyclo[8.3.1.02,7]tetradeca-2(7),3,5-triene-8,12-dione (CID 132505420) is (1S,10S)-4,9,14,14-tetramethoxy-9-azatricyclo[8.3.1.02,7]tetradeca-2(7),3,5-triene-8,12-dione.
What is the SMILES notation for (1S,10S)-4,9,14,14-tetramethoxy-9-azatricyclo[8.3.1.02,7]tetradeca-2(7),3,5-triene-8,12-dione?
The canonical SMILES for (1S,10S)-4,9,14,14-tetramethoxy-9-azatricyclo[8.3.1.02,7]tetradeca-2(7),3,5-triene-8,12-dione is COc1ccc2c(c1)[C@@H]1CC(=O)C[C@H](N(OC)C2=O)C1(OC)OC.
What is the InChIKey of (1S,10S)-4,9,14,14-tetramethoxy-9-azatricyclo[8.3.1.02,7]tetradeca-2(7),3,5-triene-8,12-dione?
The InChIKey is WHDVRDTUHOIKRI-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H21NO6/c1-21-11-5-6-12-13(9-11)14-7-10(19)8-15(17(14,22-2)23-3)18(24-4)16(12)20/h5-6,9,14-15H,7-8H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of (1S,10S)-4,9,14,14-tetramethoxy-9-azatricyclo[8.3.1.02,7]tetradeca-2(7),3,5-triene-8,12-dione?
(1S,10S)-4,9,14,14-tetramethoxy-9-azatricyclo[8.3.1.02,7]tetradeca-2(7),3,5-triene-8,12-dione has a molecular weight of 335.36 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-4,9,14,14-tetramethoxy-9-azatricyclo[8.3.1.02,7]tetradeca-2(7),3,5-triene-8,12-dione is sourced from PubChem (CID 132505420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).