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

C19H19NO3 — CID 146682998

IUPAC(2S,3R,6S)-9-(4-hydroxyphenyl)-3,4,6-trimethyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one
SMILESCC1=C[C@]2(C)Oc3c(-c4ccc(O)cc4)c[nH]c(=O)c3[C@@H]2[C@H]1C
InChIInChI=1S/C19H19NO3/c1-10-8-19(3)16(11(10)2)15-17(23-19)14(9-20-18(15)22)12-4-6-13(21)7-5-12/h4-9,11,16,21H,1-3H3,(H,20,22)/t11-,16-,19-/m0/s1
InChIKeyKSIJXZKSFPPNIM-UTLVKMTRSA-N
MW309.37 g/mol
LogP3.58
Rot. Bonds1

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

(2S,3R,6S)-9-(4-hydroxyphenyl)-3,4,6-trimethyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one (PubChem CID 146682998) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (2S,3R,6S)-9-(4-hydroxyphenyl)-3,4,6-trimethyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one.

Molecular Properties

Compound Name(2S,3R,6S)-9-(4-hydroxyphenyl)-3,4,6-trimethyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one
PubChem CID146682998
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(2S,3R,6S)-9-(4-hydroxyphenyl)-3,4,6-trimethyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one
SMILESCC1=C[C@]2(C)Oc3c(-c4ccc(O)cc4)c[nH]c(=O)c3[C@@H]2[C@H]1C
InChIInChI=1S/C19H19NO3/c1-10-8-19(3)16(11(10)2)15-17(23-19)14(9-20-18(15)22)12-4-6-13(21)7-5-12/h4-9,11,16,21H,1-3H3,(H,20,22)/t11-,16-,19-/m0/s1
InChIKeyKSIJXZKSFPPNIM-UTLVKMTRSA-N
XLogP3.58
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-9-(4-hydroxyphenyl)-3,4,6-trimethyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one?
The IUPAC name of (2S,3R,6S)-9-(4-hydroxyphenyl)-3,4,6-trimethyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one (CID 146682998) is (2S,3R,6S)-9-(4-hydroxyphenyl)-3,4,6-trimethyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one.
What is the SMILES notation for (2S,3R,6S)-9-(4-hydroxyphenyl)-3,4,6-trimethyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one?
The canonical SMILES for (2S,3R,6S)-9-(4-hydroxyphenyl)-3,4,6-trimethyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one is CC1=C[C@]2(C)Oc3c(-c4ccc(O)cc4)c[nH]c(=O)c3[C@@H]2[C@H]1C.
What is the InChIKey of (2S,3R,6S)-9-(4-hydroxyphenyl)-3,4,6-trimethyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one?
The InChIKey is KSIJXZKSFPPNIM-UTLVKMTRSA-N. The full InChI is InChI=1S/C19H19NO3/c1-10-8-19(3)16(11(10)2)15-17(23-19)14(9-20-18(15)22)12-4-6-13(21)7-5-12/h4-9,11,16,21H,1-3H3,(H,20,22)/t11-,16-,19-/m0/s1.
What are the key properties of (2S,3R,6S)-9-(4-hydroxyphenyl)-3,4,6-trimethyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one?
(2S,3R,6S)-9-(4-hydroxyphenyl)-3,4,6-trimethyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one has a molecular weight of 309.37 g/mol, XLogP of 3.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-9-(4-hydroxyphenyl)-3,4,6-trimethyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one is sourced from PubChem (CID 146682998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).