(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

C12H18N2O3 — CID 59971127

IUPAC(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
SMILESCC1=C[C@]2(C)O[C@H]3[C@H](C(=O)N(C)[C@H]3O)[C@@H]2NC1
InChIInChI=1S/C12H18N2O3/c1-6-4-12(2)9(13-5-6)7-8(17-12)11(16)14(3)10(7)15/h4,7-9,11,13,16H,5H2,1-3H3/t7-,8-,9-,11-,12-/m0/s1
InChIKeyVMBPYBYFXUFVGS-UXGSPEMBSA-N
MW238.29 g/mol
LogP-0.53
Rot. Bonds

About (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

(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 (PubChem CID 59971127) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59971127
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(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
SMILESCC1=C[C@]2(C)O[C@H]3[C@H](C(=O)N(C)[C@H]3O)[C@@H]2NC1
InChIInChI=1S/C12H18N2O3/c1-6-4-12(2)9(13-5-6)7-8(17-12)11(16)14(3)10(7)15/h4,7-9,11,13,16H,5H2,1-3H3/t7-,8-,9-,11-,12-/m0/s1
InChIKeyVMBPYBYFXUFVGS-UXGSPEMBSA-N
XLogP-0.53
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
3,3,5-trimethyl-2,6-dihydro-1H-pyridine
CID 154201736
(5S,6R)-5,6-dihydroxy-1-methyl-1,3-diazinane-2,4-dione
CID 131118895
(3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99804025
4,8,10,11-tetramethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylic acid
CID 159573997
1-(4-bromophenyl)-3-methoxypyrrolidin-2-one
CID 138567201
(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401
(1R,2S,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104406
2,6-diethyl-1-hydroxy-2,6-dimethylpiperidin-4-one
CID 22341840
5-methyl-3-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 121205238
1,3-dimethyl-6-propan-2-ylpiperazin-2-one
CID 130002969
4-(3-methyl-2-oxopiperazin-1-yl)benzonitrile
CID 83534275

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C[C@]2(C)O[C@H]3[C@H](C(=O)N(C)[C@H]3O)[C@@H]2NC1.
What is the InChIKey of (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?
The InChIKey is VMBPYBYFXUFVGS-UXGSPEMBSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-6-4-12(2)9(13-5-6)7-8(17-12)11(16)14(3)10(7)15/h4,7-9,11,13,16H,5H2,1-3H3/t7-,8-,9-,11-,12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 238.29 g/mol, XLogP of -0.53, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59971127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).