[(2S)-2-[(5S,6R,9S)-9-methyl-3,10-dioxo-2-oxaspiro[4.5]decan-6-yl]propyl] 2,2-dimethylpropanoate

C18H28O5 — CID 11416079

IUPAC[(2S)-2-[(5S,6R,9S)-9-methyl-3,10-dioxo-2-oxaspiro[4.5]decan-6-yl]propyl] 2,2-dimethylpropanoate
SMILESC[C@H](COC(=O)C(C)(C)C)[C@H]1CC[C@H](C)C(=O)[C@]12COC(=O)C2
InChIInChI=1S/C18H28O5/c1-11-6-7-13(12(2)9-22-16(21)17(3,4)5)18(15(11)20)8-14(19)23-10-18/h11-13H,6-10H2,1-5H3/t11-,12+,13+,18+/m0/s1
InChIKeyJXAWAIRLXZSYJK-NVAPZFDKSA-N
MW324.42 g/mol
LogP2.76
Rot. Bonds3

About [(2S)-2-[(5S,6R,9S)-9-methyl-3,10-dioxo-2-oxaspiro[4.5]decan-6-yl]propyl] 2,2-dimethylpropanoate

[(2S)-2-[(5S,6R,9S)-9-methyl-3,10-dioxo-2-oxaspiro[4.5]decan-6-yl]propyl] 2,2-dimethylpropanoate (PubChem CID 11416079) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is [(2S)-2-[(5S,6R,9S)-9-methyl-3,10-dioxo-2-oxaspiro[4.5]decan-6-yl]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[(5S,6R,9S)-9-methyl-3,10-dioxo-2-oxaspiro[4.5]decan-6-yl]propyl] 2,2-dimethylpropanoate
PubChem CID11416079
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name[(2S)-2-[(5S,6R,9S)-9-methyl-3,10-dioxo-2-oxaspiro[4.5]decan-6-yl]propyl] 2,2-dimethylpropanoate
SMILESC[C@H](COC(=O)C(C)(C)C)[C@H]1CC[C@H](C)C(=O)[C@]12COC(=O)C2
InChIInChI=1S/C18H28O5/c1-11-6-7-13(12(2)9-22-16(21)17(3,4)5)18(15(11)20)8-14(19)23-10-18/h11-13H,6-10H2,1-5H3/t11-,12+,13+,18+/m0/s1
InChIKeyJXAWAIRLXZSYJK-NVAPZFDKSA-N
XLogP2.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(5S,6R,9S)-9-methyl-3,10-dioxo-2-oxaspiro[4.5]decan-6-yl]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-2-[(5S,6R,9S)-9-methyl-3,10-dioxo-2-oxaspiro[4.5]decan-6-yl]propyl] 2,2-dimethylpropanoate (CID 11416079) is [(2S)-2-[(5S,6R,9S)-9-methyl-3,10-dioxo-2-oxaspiro[4.5]decan-6-yl]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-2-[(5S,6R,9S)-9-methyl-3,10-dioxo-2-oxaspiro[4.5]decan-6-yl]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-2-[(5S,6R,9S)-9-methyl-3,10-dioxo-2-oxaspiro[4.5]decan-6-yl]propyl] 2,2-dimethylpropanoate is C[C@H](COC(=O)C(C)(C)C)[C@H]1CC[C@H](C)C(=O)[C@]12COC(=O)C2.
What is the InChIKey of [(2S)-2-[(5S,6R,9S)-9-methyl-3,10-dioxo-2-oxaspiro[4.5]decan-6-yl]propyl] 2,2-dimethylpropanoate?
The InChIKey is JXAWAIRLXZSYJK-NVAPZFDKSA-N. The full InChI is InChI=1S/C18H28O5/c1-11-6-7-13(12(2)9-22-16(21)17(3,4)5)18(15(11)20)8-14(19)23-10-18/h11-13H,6-10H2,1-5H3/t11-,12+,13+,18+/m0/s1.
What are the key properties of [(2S)-2-[(5S,6R,9S)-9-methyl-3,10-dioxo-2-oxaspiro[4.5]decan-6-yl]propyl] 2,2-dimethylpropanoate?
[(2S)-2-[(5S,6R,9S)-9-methyl-3,10-dioxo-2-oxaspiro[4.5]decan-6-yl]propyl] 2,2-dimethylpropanoate has a molecular weight of 324.42 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(5S,6R,9S)-9-methyl-3,10-dioxo-2-oxaspiro[4.5]decan-6-yl]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11416079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).