[(1R,9R)-1-(2,6-dimethylheptyl)-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate

C20H32O5 — CID 118881731

IUPAC[(1R,9R)-1-(2,6-dimethylheptyl)-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate
SMILESCC(=O)O[C@@H]1CCC(=O)C2(CC(=O)O[C@@H]2CC(C)CCCC(C)C)C1
InChIInChI=1S/C20H32O5/c1-13(2)6-5-7-14(3)10-18-20(12-19(23)25-18)11-16(24-15(4)21)8-9-17(20)22/h13-14,16,18H,5-12H2,1-4H3/t14?,16-,18-,20?/m1/s1
InChIKeyCKEVAWZRDULPIA-DIJWSFHESA-N
MW352.47 g/mol
LogP3.83
Rot. Bonds7

About [(1R,9R)-1-(2,6-dimethylheptyl)-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate

[(1R,9R)-1-(2,6-dimethylheptyl)-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate (PubChem CID 118881731) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is [(1R,9R)-1-(2,6-dimethylheptyl)-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate.

Molecular Properties

Compound Name[(1R,9R)-1-(2,6-dimethylheptyl)-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate
PubChem CID118881731
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name[(1R,9R)-1-(2,6-dimethylheptyl)-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate
SMILESCC(=O)O[C@@H]1CCC(=O)C2(CC(=O)O[C@@H]2CC(C)CCCC(C)C)C1
InChIInChI=1S/C20H32O5/c1-13(2)6-5-7-14(3)10-18-20(12-19(23)25-18)11-16(24-15(4)21)8-9-17(20)22/h13-14,16,18H,5-12H2,1-4H3/t14?,16-,18-,20?/m1/s1
InChIKeyCKEVAWZRDULPIA-DIJWSFHESA-N
XLogP3.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,9R)-1-(2,6-dimethylheptyl)-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate?
The IUPAC name of [(1R,9R)-1-(2,6-dimethylheptyl)-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate (CID 118881731) is [(1R,9R)-1-(2,6-dimethylheptyl)-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate.
What is the SMILES notation for [(1R,9R)-1-(2,6-dimethylheptyl)-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate?
The canonical SMILES for [(1R,9R)-1-(2,6-dimethylheptyl)-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate is CC(=O)O[C@@H]1CCC(=O)C2(CC(=O)O[C@@H]2CC(C)CCCC(C)C)C1.
What is the InChIKey of [(1R,9R)-1-(2,6-dimethylheptyl)-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate?
The InChIKey is CKEVAWZRDULPIA-DIJWSFHESA-N. The full InChI is InChI=1S/C20H32O5/c1-13(2)6-5-7-14(3)10-18-20(12-19(23)25-18)11-16(24-15(4)21)8-9-17(20)22/h13-14,16,18H,5-12H2,1-4H3/t14?,16-,18-,20?/m1/s1.
What are the key properties of [(1R,9R)-1-(2,6-dimethylheptyl)-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate?
[(1R,9R)-1-(2,6-dimethylheptyl)-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate has a molecular weight of 352.47 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R)-1-(2,6-dimethylheptyl)-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate is sourced from PubChem (CID 118881731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).