(1S,2R,6S,8S)-5-hydroxy-8,10-dimethyl-4-(4-methylphenyl)-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-en-3-one

C18H22N2O3 — CID 59971131

IUPAC(1S,2R,6S,8S)-5-hydroxy-8,10-dimethyl-4-(4-methylphenyl)-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-en-3-one
SMILESCC1=C[C@]2(C)O[C@@H]3C(O)N(c4ccc(C)cc4)C(=O)[C@@H]3[C@@H]2NC1
InChIInChI=1S/C18H22N2O3/c1-10-4-6-12(7-5-10)20-16(21)13-14(17(20)22)23-18(3)8-11(2)9-19-15(13)18/h4-8,13-15,17,19,22H,9H2,1-3H3/t13-,14-,15-,17?,18-/m0/s1
InChIKeyZTGUKXAPDJZRFH-KBIAFSSCSA-N
MW314.39 g/mol
LogP1.35
Rot. Bonds1

About (1S,2R,6S,8S)-5-hydroxy-8,10-dimethyl-4-(4-methylphenyl)-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-en-3-one

(1S,2R,6S,8S)-5-hydroxy-8,10-dimethyl-4-(4-methylphenyl)-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-en-3-one (PubChem CID 59971131) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is (1S,2R,6S,8S)-5-hydroxy-8,10-dimethyl-4-(4-methylphenyl)-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-en-3-one.

Molecular Properties

Compound Name(1S,2R,6S,8S)-5-hydroxy-8,10-dimethyl-4-(4-methylphenyl)-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-en-3-one
PubChem CID59971131
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name(1S,2R,6S,8S)-5-hydroxy-8,10-dimethyl-4-(4-methylphenyl)-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-en-3-one
SMILESCC1=C[C@]2(C)O[C@@H]3C(O)N(c4ccc(C)cc4)C(=O)[C@@H]3[C@@H]2NC1
InChIInChI=1S/C18H22N2O3/c1-10-4-6-12(7-5-10)20-16(21)13-14(17(20)22)23-18(3)8-11(2)9-19-15(13)18/h4-8,13-15,17,19,22H,9H2,1-3H3/t13-,14-,15-,17?,18-/m0/s1
InChIKeyZTGUKXAPDJZRFH-KBIAFSSCSA-N
XLogP1.35
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,8S)-5-hydroxy-8,10-dimethyl-4-(4-methylphenyl)-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-en-3-one with MolForge

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Related Compounds

(1S,2R,5S,6S,8S)-5-hydroxy-4,8,10-trimethyl-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-en-3-one
CID 59971127
9-hydroxy-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 43859589
(5S)-5-methyl-1-(4-methylphenyl)imidazolidin-2-one
CID 170628875
(3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 50897642
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721915
(5S)-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 2376088
5,6-dihydroxy-2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 58843010
9-hydroxy-5,6-bis(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 50878056
(1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 7100139
(1R,5R)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 7100138
(1R,7R)-1,10,10-trimethyl-4-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]decan-5-one
CID 70955730
3-(4-methylphenyl)-4a,5,7,7a-tetrahydro-1H-furo[3,4-d]pyrimidine-2,4-dione
CID 66240717

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,8S)-5-hydroxy-8,10-dimethyl-4-(4-methylphenyl)-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-en-3-one?
The IUPAC name of (1S,2R,6S,8S)-5-hydroxy-8,10-dimethyl-4-(4-methylphenyl)-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-en-3-one (CID 59971131) is (1S,2R,6S,8S)-5-hydroxy-8,10-dimethyl-4-(4-methylphenyl)-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-en-3-one.
What is the SMILES notation for (1S,2R,6S,8S)-5-hydroxy-8,10-dimethyl-4-(4-methylphenyl)-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-en-3-one?
The canonical SMILES for (1S,2R,6S,8S)-5-hydroxy-8,10-dimethyl-4-(4-methylphenyl)-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-en-3-one is CC1=C[C@]2(C)O[C@@H]3C(O)N(c4ccc(C)cc4)C(=O)[C@@H]3[C@@H]2NC1.
What is the InChIKey of (1S,2R,6S,8S)-5-hydroxy-8,10-dimethyl-4-(4-methylphenyl)-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-en-3-one?
The InChIKey is ZTGUKXAPDJZRFH-KBIAFSSCSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-10-4-6-12(7-5-10)20-16(21)13-14(17(20)22)23-18(3)8-11(2)9-19-15(13)18/h4-8,13-15,17,19,22H,9H2,1-3H3/t13-,14-,15-,17?,18-/m0/s1.
What are the key properties of (1S,2R,6S,8S)-5-hydroxy-8,10-dimethyl-4-(4-methylphenyl)-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-en-3-one?
(1S,2R,6S,8S)-5-hydroxy-8,10-dimethyl-4-(4-methylphenyl)-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-en-3-one has a molecular weight of 314.39 g/mol, XLogP of 1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,8S)-5-hydroxy-8,10-dimethyl-4-(4-methylphenyl)-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-en-3-one is sourced from PubChem (CID 59971131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).