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

C19H24O5 — CID 102247240

IUPAC[(1R,5S,8R,9S)-8,9-dimethyl-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@@]2(C)O1
InChIInChI=1S/C19H24O5/c1-15(2,3)13(20)22-12-11-17(5)16(4)9-10-18(24-16)7-6-8-19(12,18)14(21)23-17/h9-11H,6-8H2,1-5H3/t16-,17+,18+,19+/m1/s1
InChIKeyVWHGXZQCEOSAIR-XWSJACJDSA-N
MW332.40 g/mol
LogP3.04
Rot. Bonds1

About [(1R,5S,8R,9S)-8,9-dimethyl-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)-8,9-dimethyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate (PubChem CID 102247240) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(1R,5S,8R,9S)-8,9-dimethyl-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)-8,9-dimethyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate
PubChem CID102247240
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name[(1R,5S,8R,9S)-8,9-dimethyl-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@@]2(C)O1
InChIInChI=1S/C19H24O5/c1-15(2,3)13(20)22-12-11-17(5)16(4)9-10-18(24-16)7-6-8-19(12,18)14(21)23-17/h9-11H,6-8H2,1-5H3/t16-,17+,18+,19+/m1/s1
InChIKeyVWHGXZQCEOSAIR-XWSJACJDSA-N
XLogP3.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.04
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)-8,9-dimethyl-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)-8,9-dimethyl-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)-8,9-dimethyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate (CID 102247240) is [(1R,5S,8R,9S)-8,9-dimethyl-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)-8,9-dimethyl-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)-8,9-dimethyl-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@@]2(C)O1.
What is the InChIKey of [(1R,5S,8R,9S)-8,9-dimethyl-11-oxo-10,14-dioxatetracyclo[7.2.2.15,8.01,5]tetradeca-6,12-dien-12-yl] 2,2-dimethylpropanoate?
The InChIKey is VWHGXZQCEOSAIR-XWSJACJDSA-N. The full InChI is InChI=1S/C19H24O5/c1-15(2,3)13(20)22-12-11-17(5)16(4)9-10-18(24-16)7-6-8-19(12,18)14(21)23-17/h9-11H,6-8H2,1-5H3/t16-,17+,18+,19+/m1/s1.
What are the key properties of [(1R,5S,8R,9S)-8,9-dimethyl-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)-8,9-dimethyl-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 332.40 g/mol, XLogP of 3.04, 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)-8,9-dimethyl-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 102247240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).