methyl (1S,2R,10S,11S)-16-methyl-9,18-dioxopentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-7-carboxylate

C21H16O4 — CID 11918787

IUPACmethyl (1S,2R,10S,11S)-16-methyl-9,18-dioxopentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-7-carboxylate
SMILESCOC(=O)c1cccc2c1C(=O)[C@@H]1[C@H]3c4cccc(C)c4C(=O)[C@@H]3[C@@H]21
InChIInChI=1S/C21H16O4/c1-9-5-3-6-10-13(9)19(22)17-15(10)18-16(17)11-7-4-8-12(21(24)25-2)14(11)20(18)23/h3-8,15-18H,1-2H3/t15-,16+,17-,18+/m0/s1
InChIKeyJRBVGCBXDKZSGQ-XWTMOSNGSA-N
MW332.36 g/mol
LogP3.29
Rot. Bonds1

About methyl (1S,2R,10S,11S)-16-methyl-9,18-dioxopentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-7-carboxylate

methyl (1S,2R,10S,11S)-16-methyl-9,18-dioxopentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-7-carboxylate (PubChem CID 11918787) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl (1S,2R,10S,11S)-16-methyl-9,18-dioxopentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,10S,11S)-16-methyl-9,18-dioxopentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-7-carboxylate
PubChem CID11918787
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Namemethyl (1S,2R,10S,11S)-16-methyl-9,18-dioxopentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-7-carboxylate
SMILESCOC(=O)c1cccc2c1C(=O)[C@@H]1[C@H]3c4cccc(C)c4C(=O)[C@@H]3[C@@H]21
InChIInChI=1S/C21H16O4/c1-9-5-3-6-10-13(9)19(22)17-15(10)18-16(17)11-7-4-8-12(21(24)25-2)14(11)20(18)23/h3-8,15-18H,1-2H3/t15-,16+,17-,18+/m0/s1
InChIKeyJRBVGCBXDKZSGQ-XWTMOSNGSA-N
XLogP3.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1S,2R,10S,11S)-16-methyl-9,18-dioxopentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-7-carboxylate with MolForge

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Related Compounds

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methyl 10,12-dioxo-11-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5,14-tetraene-3-carboxylate
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methyl 3-methyl-2-[2-(3-phenylphenyl)phenyl]benzoate
CID 154647076
di(113C)methyl benzene-1,2-dicarboxylate
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methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate
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CID 2794812
dimethyl 3-aminobenzene-1,2-dicarboxylate
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methyl 2-amino-3-methylsulfanylbenzoate
CID 75481794

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,10S,11S)-16-methyl-9,18-dioxopentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-7-carboxylate?
The IUPAC name of methyl (1S,2R,10S,11S)-16-methyl-9,18-dioxopentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-7-carboxylate (CID 11918787) is methyl (1S,2R,10S,11S)-16-methyl-9,18-dioxopentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-7-carboxylate.
What is the SMILES notation for methyl (1S,2R,10S,11S)-16-methyl-9,18-dioxopentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-7-carboxylate?
The canonical SMILES for methyl (1S,2R,10S,11S)-16-methyl-9,18-dioxopentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-7-carboxylate is COC(=O)c1cccc2c1C(=O)[C@@H]1[C@H]3c4cccc(C)c4C(=O)[C@@H]3[C@@H]21.
What is the InChIKey of methyl (1S,2R,10S,11S)-16-methyl-9,18-dioxopentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-7-carboxylate?
The InChIKey is JRBVGCBXDKZSGQ-XWTMOSNGSA-N. The full InChI is InChI=1S/C21H16O4/c1-9-5-3-6-10-13(9)19(22)17-15(10)18-16(17)11-7-4-8-12(21(24)25-2)14(11)20(18)23/h3-8,15-18H,1-2H3/t15-,16+,17-,18+/m0/s1.
What are the key properties of methyl (1S,2R,10S,11S)-16-methyl-9,18-dioxopentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-7-carboxylate?
methyl (1S,2R,10S,11S)-16-methyl-9,18-dioxopentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-7-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,10S,11S)-16-methyl-9,18-dioxopentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-7-carboxylate is sourced from PubChem (CID 11918787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).