[(1R,9S)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate

C21H32O4 — CID 118881747

IUPAC[(1R,9S)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
SMILESC=C1C=C[C@@H](OC(C)=O)CC12CC(=O)O[C@@H]2CC(C)CCCC(C)C
InChIInChI=1S/C21H32O4/c1-14(2)7-6-8-15(3)11-19-21(13-20(23)25-19)12-18(24-17(5)22)10-9-16(21)4/h9-10,14-15,18-19H,4,6-8,11-13H2,1-3,5H3/t15?,18-,19-,21?/m1/s1
InChIKeyPDHJLCJXRDLNNI-ADZOXNECSA-N
MW348.48 g/mol
LogP4.59
Rot. Bonds7

About [(1R,9S)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate

[(1R,9S)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate (PubChem CID 118881747) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is [(1R,9S)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate.

Molecular Properties

Compound Name[(1R,9S)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
PubChem CID118881747
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name[(1R,9S)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
SMILESC=C1C=C[C@@H](OC(C)=O)CC12CC(=O)O[C@@H]2CC(C)CCCC(C)C
InChIInChI=1S/C21H32O4/c1-14(2)7-6-8-15(3)11-19-21(13-20(23)25-19)12-18(24-17(5)22)10-9-16(21)4/h9-10,14-15,18-19H,4,6-8,11-13H2,1-3,5H3/t15?,18-,19-,21?/m1/s1
InChIKeyPDHJLCJXRDLNNI-ADZOXNECSA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,9S)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate?
The IUPAC name of [(1R,9S)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate (CID 118881747) is [(1R,9S)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate.
What is the SMILES notation for [(1R,9S)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate?
The canonical SMILES for [(1R,9S)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate is C=C1C=C[C@@H](OC(C)=O)CC12CC(=O)O[C@@H]2CC(C)CCCC(C)C.
What is the InChIKey of [(1R,9S)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate?
The InChIKey is PDHJLCJXRDLNNI-ADZOXNECSA-N. The full InChI is InChI=1S/C21H32O4/c1-14(2)7-6-8-15(3)11-19-21(13-20(23)25-19)12-18(24-17(5)22)10-9-16(21)4/h9-10,14-15,18-19H,4,6-8,11-13H2,1-3,5H3/t15?,18-,19-,21?/m1/s1.
What are the key properties of [(1R,9S)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate?
[(1R,9S)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate has a molecular weight of 348.48 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate is sourced from PubChem (CID 118881747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).