methyl (3S,4R,7S,8S,11S)-3-[(E)-but-2-en-2-yl]-4,8,11-trimethyl-6,10-dimethylidene-9-oxo-2-oxatricyclo[5.3.1.04,11]undecane-8-carboxylate

C21H28O4 — CID 134948743

IUPACmethyl (3S,4R,7S,8S,11S)-3-[(E)-but-2-en-2-yl]-4,8,11-trimethyl-6,10-dimethylidene-9-oxo-2-oxatricyclo[5.3.1.04,11]undecane-8-carboxylate
SMILESC=C1C(=O)[C@@](C)(C(=O)OC)[C@H]2C(=C)C[C@@]3(C)[C@H](/C(C)=C/C)OC1[C@@]23C
InChIInChI=1S/C21H28O4/c1-9-11(2)16-19(5)10-12(3)14-20(6,18(23)24-8)15(22)13(4)17(25-16)21(14,19)7/h9,14,16-17H,3-4,10H2,1-2,5-8H3/b11-9+/t14-,16+,17?,19+,20+,21-/m1/s1
InChIKeyMEKJQWDXJQQURG-PUAVTXSQSA-N
MW344.45 g/mol
LogP3.63
Rot. Bonds2

About methyl (3S,4R,7S,8S,11S)-3-[(E)-but-2-en-2-yl]-4,8,11-trimethyl-6,10-dimethylidene-9-oxo-2-oxatricyclo[5.3.1.04,11]undecane-8-carboxylate

methyl (3S,4R,7S,8S,11S)-3-[(E)-but-2-en-2-yl]-4,8,11-trimethyl-6,10-dimethylidene-9-oxo-2-oxatricyclo[5.3.1.04,11]undecane-8-carboxylate (PubChem CID 134948743) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is methyl (3S,4R,7S,8S,11S)-3-[(E)-but-2-en-2-yl]-4,8,11-trimethyl-6,10-dimethylidene-9-oxo-2-oxatricyclo[5.3.1.04,11]undecane-8-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R,7S,8S,11S)-3-[(E)-but-2-en-2-yl]-4,8,11-trimethyl-6,10-dimethylidene-9-oxo-2-oxatricyclo[5.3.1.04,11]undecane-8-carboxylate
PubChem CID134948743
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Namemethyl (3S,4R,7S,8S,11S)-3-[(E)-but-2-en-2-yl]-4,8,11-trimethyl-6,10-dimethylidene-9-oxo-2-oxatricyclo[5.3.1.04,11]undecane-8-carboxylate
SMILESC=C1C(=O)[C@@](C)(C(=O)OC)[C@H]2C(=C)C[C@@]3(C)[C@H](/C(C)=C/C)OC1[C@@]23C
InChIInChI=1S/C21H28O4/c1-9-11(2)16-19(5)10-12(3)14-20(6,18(23)24-8)15(22)13(4)17(25-16)21(14,19)7/h9,14,16-17H,3-4,10H2,1-2,5-8H3/b11-9+/t14-,16+,17?,19+,20+,21-/m1/s1
InChIKeyMEKJQWDXJQQURG-PUAVTXSQSA-N
XLogP3.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (3S,4R,7S,8S,11S)-3-[(E)-but-2-en-2-yl]-4,8,11-trimethyl-6,10-dimethylidene-9-oxo-2-oxatricyclo[5.3.1.04,11]undecane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,7S,8S,11S)-3-[(E)-but-2-en-2-yl]-4,8,11-trimethyl-6,10-dimethylidene-9-oxo-2-oxatricyclo[5.3.1.04,11]undecane-8-carboxylate?
The IUPAC name of methyl (3S,4R,7S,8S,11S)-3-[(E)-but-2-en-2-yl]-4,8,11-trimethyl-6,10-dimethylidene-9-oxo-2-oxatricyclo[5.3.1.04,11]undecane-8-carboxylate (CID 134948743) is methyl (3S,4R,7S,8S,11S)-3-[(E)-but-2-en-2-yl]-4,8,11-trimethyl-6,10-dimethylidene-9-oxo-2-oxatricyclo[5.3.1.04,11]undecane-8-carboxylate.
What is the SMILES notation for methyl (3S,4R,7S,8S,11S)-3-[(E)-but-2-en-2-yl]-4,8,11-trimethyl-6,10-dimethylidene-9-oxo-2-oxatricyclo[5.3.1.04,11]undecane-8-carboxylate?
The canonical SMILES for methyl (3S,4R,7S,8S,11S)-3-[(E)-but-2-en-2-yl]-4,8,11-trimethyl-6,10-dimethylidene-9-oxo-2-oxatricyclo[5.3.1.04,11]undecane-8-carboxylate is C=C1C(=O)[C@@](C)(C(=O)OC)[C@H]2C(=C)C[C@@]3(C)[C@H](/C(C)=C/C)OC1[C@@]23C.
What is the InChIKey of methyl (3S,4R,7S,8S,11S)-3-[(E)-but-2-en-2-yl]-4,8,11-trimethyl-6,10-dimethylidene-9-oxo-2-oxatricyclo[5.3.1.04,11]undecane-8-carboxylate?
The InChIKey is MEKJQWDXJQQURG-PUAVTXSQSA-N. The full InChI is InChI=1S/C21H28O4/c1-9-11(2)16-19(5)10-12(3)14-20(6,18(23)24-8)15(22)13(4)17(25-16)21(14,19)7/h9,14,16-17H,3-4,10H2,1-2,5-8H3/b11-9+/t14-,16+,17?,19+,20+,21-/m1/s1.
What are the key properties of methyl (3S,4R,7S,8S,11S)-3-[(E)-but-2-en-2-yl]-4,8,11-trimethyl-6,10-dimethylidene-9-oxo-2-oxatricyclo[5.3.1.04,11]undecane-8-carboxylate?
methyl (3S,4R,7S,8S,11S)-3-[(E)-but-2-en-2-yl]-4,8,11-trimethyl-6,10-dimethylidene-9-oxo-2-oxatricyclo[5.3.1.04,11]undecane-8-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,7S,8S,11S)-3-[(E)-but-2-en-2-yl]-4,8,11-trimethyl-6,10-dimethylidene-9-oxo-2-oxatricyclo[5.3.1.04,11]undecane-8-carboxylate is sourced from PubChem (CID 134948743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).