methyl 2-[(1R,5S,7R,8R)-7-ethenyl-5,9-dimethyl-4-oxo-2-propan-2-yl-12-oxatricyclo[5.4.1.01,5]dodeca-2,9-dien-8-yl]acetate

C21H28O4 — CID 102317017

IUPACmethyl 2-[(1R,5S,7R,8R)-7-ethenyl-5,9-dimethyl-4-oxo-2-propan-2-yl-12-oxatricyclo[5.4.1.01,5]dodeca-2,9-dien-8-yl]acetate
SMILESC=C[C@]12C[C@]3(C)C(=O)C=C(C(C)C)[C@@]3(CC=C(C)[C@H]1CC(=O)OC)O2
InChIInChI=1S/C21H28O4/c1-7-20-12-19(5)17(22)10-15(13(2)3)21(19,25-20)9-8-14(4)16(20)11-18(23)24-6/h7-8,10,13,16H,1,9,11-12H2,2-6H3/t16-,19-,20+,21-/m1/s1
InChIKeyUKAKVYDFSAPWKC-RZXSNQJFSA-N
MW344.45 g/mol
LogP3.77
Rot. Bonds4

About methyl 2-[(1R,5S,7R,8R)-7-ethenyl-5,9-dimethyl-4-oxo-2-propan-2-yl-12-oxatricyclo[5.4.1.01,5]dodeca-2,9-dien-8-yl]acetate

methyl 2-[(1R,5S,7R,8R)-7-ethenyl-5,9-dimethyl-4-oxo-2-propan-2-yl-12-oxatricyclo[5.4.1.01,5]dodeca-2,9-dien-8-yl]acetate (PubChem CID 102317017) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is methyl 2-[(1R,5S,7R,8R)-7-ethenyl-5,9-dimethyl-4-oxo-2-propan-2-yl-12-oxatricyclo[5.4.1.01,5]dodeca-2,9-dien-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,5S,7R,8R)-7-ethenyl-5,9-dimethyl-4-oxo-2-propan-2-yl-12-oxatricyclo[5.4.1.01,5]dodeca-2,9-dien-8-yl]acetate
PubChem CID102317017
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Namemethyl 2-[(1R,5S,7R,8R)-7-ethenyl-5,9-dimethyl-4-oxo-2-propan-2-yl-12-oxatricyclo[5.4.1.01,5]dodeca-2,9-dien-8-yl]acetate
SMILESC=C[C@]12C[C@]3(C)C(=O)C=C(C(C)C)[C@@]3(CC=C(C)[C@H]1CC(=O)OC)O2
InChIInChI=1S/C21H28O4/c1-7-20-12-19(5)17(22)10-15(13(2)3)21(19,25-20)9-8-14(4)16(20)11-18(23)24-6/h7-8,10,13,16H,1,9,11-12H2,2-6H3/t16-,19-,20+,21-/m1/s1
InChIKeyUKAKVYDFSAPWKC-RZXSNQJFSA-N
XLogP3.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,5S,7R,8R)-7-ethenyl-5,9-dimethyl-4-oxo-2-propan-2-yl-12-oxatricyclo[5.4.1.01,5]dodeca-2,9-dien-8-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,5S,7R,8R)-7-ethenyl-5,9-dimethyl-4-oxo-2-propan-2-yl-12-oxatricyclo[5.4.1.01,5]dodeca-2,9-dien-8-yl]acetate?
The IUPAC name of methyl 2-[(1R,5S,7R,8R)-7-ethenyl-5,9-dimethyl-4-oxo-2-propan-2-yl-12-oxatricyclo[5.4.1.01,5]dodeca-2,9-dien-8-yl]acetate (CID 102317017) is methyl 2-[(1R,5S,7R,8R)-7-ethenyl-5,9-dimethyl-4-oxo-2-propan-2-yl-12-oxatricyclo[5.4.1.01,5]dodeca-2,9-dien-8-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,5S,7R,8R)-7-ethenyl-5,9-dimethyl-4-oxo-2-propan-2-yl-12-oxatricyclo[5.4.1.01,5]dodeca-2,9-dien-8-yl]acetate?
The canonical SMILES for methyl 2-[(1R,5S,7R,8R)-7-ethenyl-5,9-dimethyl-4-oxo-2-propan-2-yl-12-oxatricyclo[5.4.1.01,5]dodeca-2,9-dien-8-yl]acetate is C=C[C@]12C[C@]3(C)C(=O)C=C(C(C)C)[C@@]3(CC=C(C)[C@H]1CC(=O)OC)O2.
What is the InChIKey of methyl 2-[(1R,5S,7R,8R)-7-ethenyl-5,9-dimethyl-4-oxo-2-propan-2-yl-12-oxatricyclo[5.4.1.01,5]dodeca-2,9-dien-8-yl]acetate?
The InChIKey is UKAKVYDFSAPWKC-RZXSNQJFSA-N. The full InChI is InChI=1S/C21H28O4/c1-7-20-12-19(5)17(22)10-15(13(2)3)21(19,25-20)9-8-14(4)16(20)11-18(23)24-6/h7-8,10,13,16H,1,9,11-12H2,2-6H3/t16-,19-,20+,21-/m1/s1.
What are the key properties of methyl 2-[(1R,5S,7R,8R)-7-ethenyl-5,9-dimethyl-4-oxo-2-propan-2-yl-12-oxatricyclo[5.4.1.01,5]dodeca-2,9-dien-8-yl]acetate?
methyl 2-[(1R,5S,7R,8R)-7-ethenyl-5,9-dimethyl-4-oxo-2-propan-2-yl-12-oxatricyclo[5.4.1.01,5]dodeca-2,9-dien-8-yl]acetate has a molecular weight of 344.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,5S,7R,8R)-7-ethenyl-5,9-dimethyl-4-oxo-2-propan-2-yl-12-oxatricyclo[5.4.1.01,5]dodeca-2,9-dien-8-yl]acetate is sourced from PubChem (CID 102317017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).