(1R,2S,5S,8S)-5-benzyl-1,11,11-trimethyl-5-prop-2-enyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one

C22H27NO2 — CID 11709816

IUPAC(1R,2S,5S,8S)-5-benzyl-1,11,11-trimethyl-5-prop-2-enyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
SMILESC=CC[C@@]1(Cc2ccccc2)N=C2[C@H]3CC[C@@](C)([C@@H]2OC1=O)C3(C)C
InChIInChI=1S/C22H27NO2/c1-5-12-22(14-15-9-7-6-8-10-15)19(24)25-18-17(23-22)16-11-13-21(18,4)20(16,2)3/h5-10,16,18H,1,11-14H2,2-4H3/t16-,18-,21+,22+/m1/s1
InChIKeySLHGFZATXOYDHD-IIPCHUTBSA-N
MW337.46 g/mol
LogP4.37
Rot. Bonds4

About (1R,2S,5S,8S)-5-benzyl-1,11,11-trimethyl-5-prop-2-enyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one

(1R,2S,5S,8S)-5-benzyl-1,11,11-trimethyl-5-prop-2-enyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one (PubChem CID 11709816) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (1R,2S,5S,8S)-5-benzyl-1,11,11-trimethyl-5-prop-2-enyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one.

Molecular Properties

Compound Name(1R,2S,5S,8S)-5-benzyl-1,11,11-trimethyl-5-prop-2-enyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
PubChem CID11709816
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(1R,2S,5S,8S)-5-benzyl-1,11,11-trimethyl-5-prop-2-enyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
SMILESC=CC[C@@]1(Cc2ccccc2)N=C2[C@H]3CC[C@@](C)([C@@H]2OC1=O)C3(C)C
InChIInChI=1S/C22H27NO2/c1-5-12-22(14-15-9-7-6-8-10-15)19(24)25-18-17(23-22)16-11-13-21(18,4)20(16,2)3/h5-10,16,18H,1,11-14H2,2-4H3/t16-,18-,21+,22+/m1/s1
InChIKeySLHGFZATXOYDHD-IIPCHUTBSA-N
XLogP4.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,8S)-5-benzyl-1,11,11-trimethyl-5-prop-2-enyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one with MolForge

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Related Compounds

(1R,2S,5R,8S)-5-benzyl-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
CID 11652523
(3R,6R)-3-benzyl-6-(methoxymethyl)-6-methyl-5-phenyl-3-prop-2-enyl-1,4-oxazin-2-one
CID 25178973
(3R)-3-benzyl-3-methyloxolan-2-one
CID 10261923
(1R,2S,5R,8S)-1,5,11,11-tetramethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
CID 11031420
(3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione
CID 14636618
(3R,4S)-3-benzyl-4-hydroxy-3-prop-2-enyloxolan-2-one
CID 57342184
(3S,6R)-3-benzyl-6-(methoxymethyl)-3-methyl-5-phenyl-6-prop-2-enyl-1,4-oxazin-2-one
CID 102031965
(2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one
CID 11183780
1-benzyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane
CID 166504835
4-benzyl-4-(difluoromethyl)-2-ethenyl-1,3-oxazolidin-5-one
CID 67783835
(2S)-5-[(1R)-1-hydroxy-2-methylpropyl]-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
CID 134941643
(3S,4R)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-3-prop-2-enyloxetan-2-one
CID 102163320

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,8S)-5-benzyl-1,11,11-trimethyl-5-prop-2-enyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one?
The IUPAC name of (1R,2S,5S,8S)-5-benzyl-1,11,11-trimethyl-5-prop-2-enyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one (CID 11709816) is (1R,2S,5S,8S)-5-benzyl-1,11,11-trimethyl-5-prop-2-enyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one.
What is the SMILES notation for (1R,2S,5S,8S)-5-benzyl-1,11,11-trimethyl-5-prop-2-enyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one?
The canonical SMILES for (1R,2S,5S,8S)-5-benzyl-1,11,11-trimethyl-5-prop-2-enyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one is C=CC[C@@]1(Cc2ccccc2)N=C2[C@H]3CC[C@@](C)([C@@H]2OC1=O)C3(C)C.
What is the InChIKey of (1R,2S,5S,8S)-5-benzyl-1,11,11-trimethyl-5-prop-2-enyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one?
The InChIKey is SLHGFZATXOYDHD-IIPCHUTBSA-N. The full InChI is InChI=1S/C22H27NO2/c1-5-12-22(14-15-9-7-6-8-10-15)19(24)25-18-17(23-22)16-11-13-21(18,4)20(16,2)3/h5-10,16,18H,1,11-14H2,2-4H3/t16-,18-,21+,22+/m1/s1.
What are the key properties of (1R,2S,5S,8S)-5-benzyl-1,11,11-trimethyl-5-prop-2-enyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one?
(1R,2S,5S,8S)-5-benzyl-1,11,11-trimethyl-5-prop-2-enyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one has a molecular weight of 337.46 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,8S)-5-benzyl-1,11,11-trimethyl-5-prop-2-enyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one is sourced from PubChem (CID 11709816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).