methyl (1R,7S,8E,11R)-1,4-dimethyl-5,14-dioxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8,12-triene-8-carboxylate

C21H26O4 — CID 10450072

IUPACmethyl (1R,7S,8E,11R)-1,4-dimethyl-5,14-dioxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8,12-triene-8-carboxylate
SMILESCOC(=O)/C1=C/C[C@@H]2C(C(C)C)=CC(=O)[C@]2(C)CC2=C(C)C(=O)C[C@@H]21
InChIInChI=1S/C21H26O4/c1-11(2)14-9-19(23)21(4)10-16-12(3)18(22)8-15(16)13(20(24)25-5)6-7-17(14)21/h6,9,11,15,17H,7-8,10H2,1-5H3/b13-6+/t15-,17-,21-/m1/s1
InChIKeyIKRSVGORANVKEE-GFJBOOSXSA-N
MW342.44 g/mol
LogP3.57
Rot. Bonds2

About methyl (1R,7S,8E,11R)-1,4-dimethyl-5,14-dioxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8,12-triene-8-carboxylate

methyl (1R,7S,8E,11R)-1,4-dimethyl-5,14-dioxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8,12-triene-8-carboxylate (PubChem CID 10450072) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl (1R,7S,8E,11R)-1,4-dimethyl-5,14-dioxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8,12-triene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,7S,8E,11R)-1,4-dimethyl-5,14-dioxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8,12-triene-8-carboxylate
PubChem CID10450072
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Namemethyl (1R,7S,8E,11R)-1,4-dimethyl-5,14-dioxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8,12-triene-8-carboxylate
SMILESCOC(=O)/C1=C/C[C@@H]2C(C(C)C)=CC(=O)[C@]2(C)CC2=C(C)C(=O)C[C@@H]21
InChIInChI=1S/C21H26O4/c1-11(2)14-9-19(23)21(4)10-16-12(3)18(22)8-15(16)13(20(24)25-5)6-7-17(14)21/h6,9,11,15,17H,7-8,10H2,1-5H3/b13-6+/t15-,17-,21-/m1/s1
InChIKeyIKRSVGORANVKEE-GFJBOOSXSA-N
XLogP3.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,7S,8E,11R)-1,4-dimethyl-5,14-dioxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8,12-triene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,7S,8E,11R)-1,4-dimethyl-5,14-dioxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8,12-triene-8-carboxylate?
The IUPAC name of methyl (1R,7S,8E,11R)-1,4-dimethyl-5,14-dioxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8,12-triene-8-carboxylate (CID 10450072) is methyl (1R,7S,8E,11R)-1,4-dimethyl-5,14-dioxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8,12-triene-8-carboxylate.
What is the SMILES notation for methyl (1R,7S,8E,11R)-1,4-dimethyl-5,14-dioxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8,12-triene-8-carboxylate?
The canonical SMILES for methyl (1R,7S,8E,11R)-1,4-dimethyl-5,14-dioxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8,12-triene-8-carboxylate is COC(=O)/C1=C/C[C@@H]2C(C(C)C)=CC(=O)[C@]2(C)CC2=C(C)C(=O)C[C@@H]21.
What is the InChIKey of methyl (1R,7S,8E,11R)-1,4-dimethyl-5,14-dioxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8,12-triene-8-carboxylate?
The InChIKey is IKRSVGORANVKEE-GFJBOOSXSA-N. The full InChI is InChI=1S/C21H26O4/c1-11(2)14-9-19(23)21(4)10-16-12(3)18(22)8-15(16)13(20(24)25-5)6-7-17(14)21/h6,9,11,15,17H,7-8,10H2,1-5H3/b13-6+/t15-,17-,21-/m1/s1.
What are the key properties of methyl (1R,7S,8E,11R)-1,4-dimethyl-5,14-dioxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8,12-triene-8-carboxylate?
methyl (1R,7S,8E,11R)-1,4-dimethyl-5,14-dioxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8,12-triene-8-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,7S,8E,11R)-1,4-dimethyl-5,14-dioxo-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8,12-triene-8-carboxylate is sourced from PubChem (CID 10450072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).