[(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate

C18H22O5 — CID 102247239

IUPAC[(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1=C[C@]2(C)OC(=O)[C@]13CCC[C@]31C=C[C@H]2O1
InChIInChI=1S/C18H22O5/c1-15(2,3)13(19)21-12-10-16(4)11-6-9-17(22-11)7-5-8-18(12,17)14(20)23-16/h6,9-11H,5,7-8H2,1-4H3/t11-,16+,17+,18+/m1/s1
InChIKeyOVTDBTGDTXUMTN-SZZJOZGLSA-N
MW318.37 g/mol
LogP2.65
Rot. Bonds1

About [(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate

[(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate (PubChem CID 102247239) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is [(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate
PubChem CID102247239
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name[(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1=C[C@]2(C)OC(=O)[C@]13CCC[C@]31C=C[C@H]2O1
InChIInChI=1S/C18H22O5/c1-15(2,3)13(19)21-12-10-16(4)11-6-9-17(22-11)7-5-8-18(12,17)14(20)23-16/h6,9-11H,5,7-8H2,1-4H3/t11-,16+,17+,18+/m1/s1
InChIKeyOVTDBTGDTXUMTN-SZZJOZGLSA-N
XLogP2.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate (CID 102247239) is [(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1=C[C@]2(C)OC(=O)[C@]13CCC[C@]31C=C[C@H]2O1.
What is the InChIKey of [(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate?
The InChIKey is OVTDBTGDTXUMTN-SZZJOZGLSA-N. The full InChI is InChI=1S/C18H22O5/c1-15(2,3)13(19)21-12-10-16(4)11-6-9-17(22-11)7-5-8-18(12,17)14(20)23-16/h6,9-11H,5,7-8H2,1-4H3/t11-,16+,17+,18+/m1/s1.
What are the key properties of [(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate?
[(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate has a molecular weight of 318.37 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,8R,9S)-9-methyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102247239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).