methyl (1R,2R,5S,7S,10Z,13S)-11-hydroxy-5,13-dimethyl-9,15-dioxo-8-oxatricyclo[8.6.0.02,7]hexadeca-3,10-diene-7-carboxylate

C19H24O6 — CID 169026788

IUPACmethyl (1R,2R,5S,7S,10Z,13S)-11-hydroxy-5,13-dimethyl-9,15-dioxo-8-oxatricyclo[8.6.0.02,7]hexadeca-3,10-diene-7-carboxylate
SMILESCOC(=O)[C@]12C[C@H](C)C=C[C@@H]1[C@H]1CC(=O)C[C@@H](C)C/C(O)=C\1C(=O)O2
InChIInChI=1S/C19H24O6/c1-10-4-5-14-13-8-12(20)6-11(2)7-15(21)16(13)17(22)25-19(14,9-10)18(23)24-3/h4-5,10-11,13-14,21H,6-9H2,1-3H3/b16-15-/t10-,11-,13-,14-,19+/m1/s1
InChIKeyRCIRAOYDPJNRIG-ATWLXKDISA-N
MW348.40 g/mol
LogP2.48
Rot. Bonds1

About methyl (1R,2R,5S,7S,10Z,13S)-11-hydroxy-5,13-dimethyl-9,15-dioxo-8-oxatricyclo[8.6.0.02,7]hexadeca-3,10-diene-7-carboxylate

methyl (1R,2R,5S,7S,10Z,13S)-11-hydroxy-5,13-dimethyl-9,15-dioxo-8-oxatricyclo[8.6.0.02,7]hexadeca-3,10-diene-7-carboxylate (PubChem CID 169026788) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl (1R,2R,5S,7S,10Z,13S)-11-hydroxy-5,13-dimethyl-9,15-dioxo-8-oxatricyclo[8.6.0.02,7]hexadeca-3,10-diene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5S,7S,10Z,13S)-11-hydroxy-5,13-dimethyl-9,15-dioxo-8-oxatricyclo[8.6.0.02,7]hexadeca-3,10-diene-7-carboxylate
PubChem CID169026788
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Namemethyl (1R,2R,5S,7S,10Z,13S)-11-hydroxy-5,13-dimethyl-9,15-dioxo-8-oxatricyclo[8.6.0.02,7]hexadeca-3,10-diene-7-carboxylate
SMILESCOC(=O)[C@]12C[C@H](C)C=C[C@@H]1[C@H]1CC(=O)C[C@@H](C)C/C(O)=C\1C(=O)O2
InChIInChI=1S/C19H24O6/c1-10-4-5-14-13-8-12(20)6-11(2)7-15(21)16(13)17(22)25-19(14,9-10)18(23)24-3/h4-5,10-11,13-14,21H,6-9H2,1-3H3/b16-15-/t10-,11-,13-,14-,19+/m1/s1
InChIKeyRCIRAOYDPJNRIG-ATWLXKDISA-N
XLogP2.48
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,5S,7S,10Z,13S)-11-hydroxy-5,13-dimethyl-9,15-dioxo-8-oxatricyclo[8.6.0.02,7]hexadeca-3,10-diene-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1R,6R,8S,10E,12R,13R,15S,16R)-6,8,16-trimethyl-3,5,9-trioxo-2,14-dioxatricyclo[10.5.0.013,15]heptadec-10-ene-1-carboxylate
CID 134856980
methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate
CID 11644083
tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054538
tetramethyl 1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 73407881
dimethyl (2R,4aR)-2,9-dimethyl-1,2,4a,5,7,8-hexahydrobenzo[7]annulene-6,6-dicarboxylate
CID 10913349
methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 132552801
methyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14863863
methyl 6-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 20715396
trans-methyl (1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylate
CID 129411840
methyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate
CID 162808028
methyl (1S,2R,4S,6R,7S)-6-hydroxy-3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate
CID 101203476
methyl 6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 20715391

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5S,7S,10Z,13S)-11-hydroxy-5,13-dimethyl-9,15-dioxo-8-oxatricyclo[8.6.0.02,7]hexadeca-3,10-diene-7-carboxylate?
The IUPAC name of methyl (1R,2R,5S,7S,10Z,13S)-11-hydroxy-5,13-dimethyl-9,15-dioxo-8-oxatricyclo[8.6.0.02,7]hexadeca-3,10-diene-7-carboxylate (CID 169026788) is methyl (1R,2R,5S,7S,10Z,13S)-11-hydroxy-5,13-dimethyl-9,15-dioxo-8-oxatricyclo[8.6.0.02,7]hexadeca-3,10-diene-7-carboxylate.
What is the SMILES notation for methyl (1R,2R,5S,7S,10Z,13S)-11-hydroxy-5,13-dimethyl-9,15-dioxo-8-oxatricyclo[8.6.0.02,7]hexadeca-3,10-diene-7-carboxylate?
The canonical SMILES for methyl (1R,2R,5S,7S,10Z,13S)-11-hydroxy-5,13-dimethyl-9,15-dioxo-8-oxatricyclo[8.6.0.02,7]hexadeca-3,10-diene-7-carboxylate is COC(=O)[C@]12C[C@H](C)C=C[C@@H]1[C@H]1CC(=O)C[C@@H](C)C/C(O)=C\1C(=O)O2.
What is the InChIKey of methyl (1R,2R,5S,7S,10Z,13S)-11-hydroxy-5,13-dimethyl-9,15-dioxo-8-oxatricyclo[8.6.0.02,7]hexadeca-3,10-diene-7-carboxylate?
The InChIKey is RCIRAOYDPJNRIG-ATWLXKDISA-N. The full InChI is InChI=1S/C19H24O6/c1-10-4-5-14-13-8-12(20)6-11(2)7-15(21)16(13)17(22)25-19(14,9-10)18(23)24-3/h4-5,10-11,13-14,21H,6-9H2,1-3H3/b16-15-/t10-,11-,13-,14-,19+/m1/s1.
What are the key properties of methyl (1R,2R,5S,7S,10Z,13S)-11-hydroxy-5,13-dimethyl-9,15-dioxo-8-oxatricyclo[8.6.0.02,7]hexadeca-3,10-diene-7-carboxylate?
methyl (1R,2R,5S,7S,10Z,13S)-11-hydroxy-5,13-dimethyl-9,15-dioxo-8-oxatricyclo[8.6.0.02,7]hexadeca-3,10-diene-7-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5S,7S,10Z,13S)-11-hydroxy-5,13-dimethyl-9,15-dioxo-8-oxatricyclo[8.6.0.02,7]hexadeca-3,10-diene-7-carboxylate is sourced from PubChem (CID 169026788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).