(1S,4R,6S)-4,6-dimethoxy-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2,11,13-triene-10,15-dione

C16H17NO5 — CID 11779735

IUPAC(1S,4R,6S)-4,6-dimethoxy-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2,11,13-triene-10,15-dione
SMILESCO[C@H]1C=C2[C@](OC)(CCN3C(=O)C=C4C=CC(=O)C[C@]423)O1
InChIInChI=1S/C16H17NO5/c1-20-14-8-12-15-9-11(18)4-3-10(15)7-13(19)17(15)6-5-16(12,21-2)22-14/h3-4,7-8,14H,5-6,9H2,1-2H3/t14-,15+,16+/m1/s1
InChIKeyWQTOUDSSQLUOGS-PMPSAXMXSA-N
MW303.31 g/mol
LogP0.70
Rot. Bonds2

About (1S,4R,6S)-4,6-dimethoxy-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2,11,13-triene-10,15-dione

(1S,4R,6S)-4,6-dimethoxy-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2,11,13-triene-10,15-dione (PubChem CID 11779735) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is (1S,4R,6S)-4,6-dimethoxy-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2,11,13-triene-10,15-dione.

Molecular Properties

Compound Name(1S,4R,6S)-4,6-dimethoxy-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2,11,13-triene-10,15-dione
PubChem CID11779735
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(1S,4R,6S)-4,6-dimethoxy-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2,11,13-triene-10,15-dione
SMILESCO[C@H]1C=C2[C@](OC)(CCN3C(=O)C=C4C=CC(=O)C[C@]423)O1
InChIInChI=1S/C16H17NO5/c1-20-14-8-12-15-9-11(18)4-3-10(15)7-13(19)17(15)6-5-16(12,21-2)22-14/h3-4,7-8,14H,5-6,9H2,1-2H3/t14-,15+,16+/m1/s1
InChIKeyWQTOUDSSQLUOGS-PMPSAXMXSA-N
XLogP0.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4R,6S)-4,6-dimethoxy-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2,11,13-triene-10,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S)-4,6-dimethoxy-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2,11,13-triene-10,15-dione?
The IUPAC name of (1S,4R,6S)-4,6-dimethoxy-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2,11,13-triene-10,15-dione (CID 11779735) is (1S,4R,6S)-4,6-dimethoxy-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2,11,13-triene-10,15-dione.
What is the SMILES notation for (1S,4R,6S)-4,6-dimethoxy-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2,11,13-triene-10,15-dione?
The canonical SMILES for (1S,4R,6S)-4,6-dimethoxy-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2,11,13-triene-10,15-dione is CO[C@H]1C=C2[C@](OC)(CCN3C(=O)C=C4C=CC(=O)C[C@]423)O1.
What is the InChIKey of (1S,4R,6S)-4,6-dimethoxy-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2,11,13-triene-10,15-dione?
The InChIKey is WQTOUDSSQLUOGS-PMPSAXMXSA-N. The full InChI is InChI=1S/C16H17NO5/c1-20-14-8-12-15-9-11(18)4-3-10(15)7-13(19)17(15)6-5-16(12,21-2)22-14/h3-4,7-8,14H,5-6,9H2,1-2H3/t14-,15+,16+/m1/s1.
What are the key properties of (1S,4R,6S)-4,6-dimethoxy-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2,11,13-triene-10,15-dione?
(1S,4R,6S)-4,6-dimethoxy-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2,11,13-triene-10,15-dione has a molecular weight of 303.31 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S)-4,6-dimethoxy-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadeca-2,11,13-triene-10,15-dione is sourced from PubChem (CID 11779735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).