(2S,6R)-2-methoxy-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),3,9-trien-12-one

C20H21NO3 — CID 146683574

IUPAC(2S,6R)-2-methoxy-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),3,9-trien-12-one
SMILESCO[C@]12C(C)=C(C)C[C@@]1(C)Oc1c(-c3ccccc3)c[nH]c(=O)c12
InChIInChI=1S/C20H21NO3/c1-12-10-19(3)20(23-4,13(12)2)16-17(24-19)15(11-21-18(16)22)14-8-6-5-7-9-14/h5-9,11H,10H2,1-4H3,(H,21,22)/t19-,20+/m1/s1
InChIKeyCAKASVAVWPVPNQ-UXHICEINSA-N
MW323.39 g/mol
LogP3.77
Rot. Bonds2

About (2S,6R)-2-methoxy-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),3,9-trien-12-one

(2S,6R)-2-methoxy-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),3,9-trien-12-one (PubChem CID 146683574) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (2S,6R)-2-methoxy-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),3,9-trien-12-one.

Molecular Properties

Compound Name(2S,6R)-2-methoxy-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),3,9-trien-12-one
PubChem CID146683574
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(2S,6R)-2-methoxy-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),3,9-trien-12-one
SMILESCO[C@]12C(C)=C(C)C[C@@]1(C)Oc1c(-c3ccccc3)c[nH]c(=O)c12
InChIInChI=1S/C20H21NO3/c1-12-10-19(3)20(23-4,13(12)2)16-17(24-19)15(11-21-18(16)22)14-8-6-5-7-9-14/h5-9,11H,10H2,1-4H3,(H,21,22)/t19-,20+/m1/s1
InChIKeyCAKASVAVWPVPNQ-UXHICEINSA-N
XLogP3.77
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-methoxy-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),3,9-trien-12-one?
The IUPAC name of (2S,6R)-2-methoxy-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),3,9-trien-12-one (CID 146683574) is (2S,6R)-2-methoxy-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),3,9-trien-12-one.
What is the SMILES notation for (2S,6R)-2-methoxy-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),3,9-trien-12-one?
The canonical SMILES for (2S,6R)-2-methoxy-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),3,9-trien-12-one is CO[C@]12C(C)=C(C)C[C@@]1(C)Oc1c(-c3ccccc3)c[nH]c(=O)c12.
What is the InChIKey of (2S,6R)-2-methoxy-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),3,9-trien-12-one?
The InChIKey is CAKASVAVWPVPNQ-UXHICEINSA-N. The full InChI is InChI=1S/C20H21NO3/c1-12-10-19(3)20(23-4,13(12)2)16-17(24-19)15(11-21-18(16)22)14-8-6-5-7-9-14/h5-9,11H,10H2,1-4H3,(H,21,22)/t19-,20+/m1/s1.
What are the key properties of (2S,6R)-2-methoxy-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),3,9-trien-12-one?
(2S,6R)-2-methoxy-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),3,9-trien-12-one has a molecular weight of 323.39 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-methoxy-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),3,9-trien-12-one is sourced from PubChem (CID 146683574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).