[(4S)-5,5-dimethyl-1-methylidene-9-oxospiro[5.5]undeca-7,10-dien-4-yl] acetate

C16H20O3 — CID 10467793

IUPAC[(4S)-5,5-dimethyl-1-methylidene-9-oxospiro[5.5]undeca-7,10-dien-4-yl] acetate
SMILESC=C1CC[C@H](OC(C)=O)C(C)(C)C12C=CC(=O)C=C2
InChIInChI=1S/C16H20O3/c1-11-5-6-14(19-12(2)17)15(3,4)16(11)9-7-13(18)8-10-16/h7-10,14H,1,5-6H2,2-4H3/t14-/m0/s1
InChIKeyJRHSCWMJQLIZQY-AWEZNQCLSA-N
MW260.33 g/mol
LogP2.98
Rot. Bonds1

About [(4S)-5,5-dimethyl-1-methylidene-9-oxospiro[5.5]undeca-7,10-dien-4-yl] acetate

[(4S)-5,5-dimethyl-1-methylidene-9-oxospiro[5.5]undeca-7,10-dien-4-yl] acetate (PubChem CID 10467793) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is [(4S)-5,5-dimethyl-1-methylidene-9-oxospiro[5.5]undeca-7,10-dien-4-yl] acetate.

Molecular Properties

Compound Name[(4S)-5,5-dimethyl-1-methylidene-9-oxospiro[5.5]undeca-7,10-dien-4-yl] acetate
PubChem CID10467793
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name[(4S)-5,5-dimethyl-1-methylidene-9-oxospiro[5.5]undeca-7,10-dien-4-yl] acetate
SMILESC=C1CC[C@H](OC(C)=O)C(C)(C)C12C=CC(=O)C=C2
InChIInChI=1S/C16H20O3/c1-11-5-6-14(19-12(2)17)15(3,4)16(11)9-7-13(18)8-10-16/h7-10,14H,1,5-6H2,2-4H3/t14-/m0/s1
InChIKeyJRHSCWMJQLIZQY-AWEZNQCLSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-5,5-dimethyl-1-methylidene-9-oxospiro[5.5]undeca-7,10-dien-4-yl] acetate?
The IUPAC name of [(4S)-5,5-dimethyl-1-methylidene-9-oxospiro[5.5]undeca-7,10-dien-4-yl] acetate (CID 10467793) is [(4S)-5,5-dimethyl-1-methylidene-9-oxospiro[5.5]undeca-7,10-dien-4-yl] acetate.
What is the SMILES notation for [(4S)-5,5-dimethyl-1-methylidene-9-oxospiro[5.5]undeca-7,10-dien-4-yl] acetate?
The canonical SMILES for [(4S)-5,5-dimethyl-1-methylidene-9-oxospiro[5.5]undeca-7,10-dien-4-yl] acetate is C=C1CC[C@H](OC(C)=O)C(C)(C)C12C=CC(=O)C=C2.
What is the InChIKey of [(4S)-5,5-dimethyl-1-methylidene-9-oxospiro[5.5]undeca-7,10-dien-4-yl] acetate?
The InChIKey is JRHSCWMJQLIZQY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20O3/c1-11-5-6-14(19-12(2)17)15(3,4)16(11)9-7-13(18)8-10-16/h7-10,14H,1,5-6H2,2-4H3/t14-/m0/s1.
What are the key properties of [(4S)-5,5-dimethyl-1-methylidene-9-oxospiro[5.5]undeca-7,10-dien-4-yl] acetate?
[(4S)-5,5-dimethyl-1-methylidene-9-oxospiro[5.5]undeca-7,10-dien-4-yl] acetate has a molecular weight of 260.33 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5,5-dimethyl-1-methylidene-9-oxospiro[5.5]undeca-7,10-dien-4-yl] acetate is sourced from PubChem (CID 10467793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).