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

C19H19NO3 — CID 146683006

IUPAC(2S,3R,6S)-4-(hydroxymethyl)-3,6-dimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one
SMILESC[C@H]1C(CO)=C[C@]2(C)Oc3c(-c4ccccc4)c[nH]c(=O)c3[C@H]12
InChIInChI=1S/C19H19NO3/c1-11-13(10-21)8-19(2)16(11)15-17(23-19)14(9-20-18(15)22)12-6-4-3-5-7-12/h3-9,11,16,21H,10H2,1-2H3,(H,20,22)/t11-,16-,19-/m0/s1
InChIKeyQVWZGMSQOPIXBC-UTLVKMTRSA-N
MW309.36 g/mol
LogP2.85
Rot. Bonds2

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

(2S,3R,6S)-4-(hydroxymethyl)-3,6-dimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one (PubChem CID 146683006) has the molecular formula C19H19NO3 and a molecular weight of 309.36 g/mol. Its IUPAC name is (2S,3R,6S)-4-(hydroxymethyl)-3,6-dimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one.

Molecular Properties

Compound Name(2S,3R,6S)-4-(hydroxymethyl)-3,6-dimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one
PubChem CID146683006
Molecular FormulaC19H19NO3
Molecular Weight309.36 g/mol
Exact Mass309.14
IUPAC Name(2S,3R,6S)-4-(hydroxymethyl)-3,6-dimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one
SMILESC[C@H]1C(CO)=C[C@]2(C)Oc3c(-c4ccccc4)c[nH]c(=O)c3[C@H]12
InChIInChI=1S/C19H19NO3/c1-11-13(10-21)8-19(2)16(11)15-17(23-19)14(9-20-18(15)22)12-6-4-3-5-7-12/h3-9,11,16,21H,10H2,1-2H3,(H,20,22)/t11-,16-,19-/m0/s1
InChIKeyQVWZGMSQOPIXBC-UTLVKMTRSA-N
XLogP2.85
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(2R,3S,6R)-6-(hydroxymethyl)-3,4-dimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one
CID 146683002
2,2-dimethyl-8-phenyl-6H-pyrano[3,2-c]pyridin-5-one
CID 162658070
(6R,6aS,8S,10R,10aS)-6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one
CID 16664201
10-(hydroxymethyl)-4-phenyl-6-propyl-2,6,6a,7,8,9,10,10a-octahydroisochromeno[4,3-c]pyridin-1-one
CID 122234478
2-(6-oxo-5-phenyl-1H-pyridin-3-yl)acetic acid
CID 131870509
2-(3,4-diphenyl-1H-pyrrol-2-yl)-2-oxoacetic acid
CID 175943439
(2R)-2-[(E)-but-2-en-2-yl]-3,3-bis(hydroxymethyl)-5-phenyl-2,7-dihydrofuro[2,3-b]pyridin-4-one
CID 139588610
2-(4-hydroxybut-2-en-2-yl)-3-methyl-4-oxo-5-phenyl-2,7-dihydrofuro[2,3-b]pyridine-3-carbaldehyde
CID 163104727
6-bromo-4-phenyl-2H-isoquinolin-1-one
CID 155046719
(3aR,4R,7S,7aR)-4,7-dimethyl-2-(4-phenylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 7030838
tert-butyl-[[4-[8-(furan-2-yl)-5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl]phenyl]methyl]carbamic acid
CID 67001931

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-4-(hydroxymethyl)-3,6-dimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one?
The IUPAC name of (2S,3R,6S)-4-(hydroxymethyl)-3,6-dimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one (CID 146683006) is (2S,3R,6S)-4-(hydroxymethyl)-3,6-dimethyl-9-phenyl-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)-4-(hydroxymethyl)-3,6-dimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one?
The canonical SMILES for (2S,3R,6S)-4-(hydroxymethyl)-3,6-dimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one is C[C@H]1C(CO)=C[C@]2(C)Oc3c(-c4ccccc4)c[nH]c(=O)c3[C@H]12.
What is the InChIKey of (2S,3R,6S)-4-(hydroxymethyl)-3,6-dimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one?
The InChIKey is QVWZGMSQOPIXBC-UTLVKMTRSA-N. The full InChI is InChI=1S/C19H19NO3/c1-11-13(10-21)8-19(2)16(11)15-17(23-19)14(9-20-18(15)22)12-6-4-3-5-7-12/h3-9,11,16,21H,10H2,1-2H3,(H,20,22)/t11-,16-,19-/m0/s1.
What are the key properties of (2S,3R,6S)-4-(hydroxymethyl)-3,6-dimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one?
(2S,3R,6S)-4-(hydroxymethyl)-3,6-dimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one has a molecular weight of 309.36 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-4-(hydroxymethyl)-3,6-dimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one is sourced from PubChem (CID 146683006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).