[(1R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]dec-7-en-9-yl] acetate

C22H30O4 — CID 134318695

IUPAC[(1R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
SMILESC=C1CC2(C[C@H](OC(C)=O)C=CC2=C)[C@@H](/C=C(\C)CC/C=C(\C)CO)O1
InChIInChI=1S/C22H30O4/c1-15(7-6-8-16(2)14-23)11-21-22(12-18(4)25-21)13-20(26-19(5)24)10-9-17(22)3/h8-11,20-21,23H,3-4,6-7,12-14H2,1-2,5H3/b15-11+,16-8+/t20-,21-,22?/m1/s1
InChIKeyLFGXRUWIRYVIKF-IXENEHQESA-N
MW358.48 g/mol
LogP4.39
Rot. Bonds6

About [(1R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]dec-7-en-9-yl] acetate

[(1R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]dec-7-en-9-yl] acetate (PubChem CID 134318695) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(1R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]dec-7-en-9-yl] acetate.

Molecular Properties

Compound Name[(1R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
PubChem CID134318695
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(1R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
SMILESC=C1CC2(C[C@H](OC(C)=O)C=CC2=C)[C@@H](/C=C(\C)CC/C=C(\C)CO)O1
InChIInChI=1S/C22H30O4/c1-15(7-6-8-16(2)14-23)11-21-22(12-18(4)25-21)13-20(26-19(5)24)10-9-17(22)3/h8-11,20-21,23H,3-4,6-7,12-14H2,1-2,5H3/b15-11+,16-8+/t20-,21-,22?/m1/s1
InChIKeyLFGXRUWIRYVIKF-IXENEHQESA-N
XLogP4.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(1R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]dec-7-en-9-yl] acetate?
The IUPAC name of [(1R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]dec-7-en-9-yl] acetate (CID 134318695) is [(1R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]dec-7-en-9-yl] acetate.
What is the SMILES notation for [(1R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]dec-7-en-9-yl] acetate?
The canonical SMILES for [(1R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]dec-7-en-9-yl] acetate is C=C1CC2(C[C@H](OC(C)=O)C=CC2=C)[C@@H](/C=C(\C)CC/C=C(\C)CO)O1.
What is the InChIKey of [(1R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]dec-7-en-9-yl] acetate?
The InChIKey is LFGXRUWIRYVIKF-IXENEHQESA-N. The full InChI is InChI=1S/C22H30O4/c1-15(7-6-8-16(2)14-23)11-21-22(12-18(4)25-21)13-20(26-19(5)24)10-9-17(22)3/h8-11,20-21,23H,3-4,6-7,12-14H2,1-2,5H3/b15-11+,16-8+/t20-,21-,22?/m1/s1.
What are the key properties of [(1R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]dec-7-en-9-yl] acetate?
[(1R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]dec-7-en-9-yl] acetate has a molecular weight of 358.48 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S)-1-[(1E,5E)-7-hydroxy-2,6-dimethylhepta-1,5-dienyl]-3,6-dimethylidene-2-oxaspiro[4.5]dec-7-en-9-yl] acetate is sourced from PubChem (CID 134318695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).