methyl (2R)-2-[(2S,3S,6S)-3,9-dimethyl-5-oxo-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate

C15H22O5 — CID 23253265

IUPACmethyl (2R)-2-[(2S,3S,6S)-3,9-dimethyl-5-oxo-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@H]1O[C@]2(CCC(C)=CO2)C(=O)C[C@@H]1C
InChIInChI=1S/C15H22O5/c1-9-5-6-15(19-8-9)12(16)7-10(2)13(20-15)11(3)14(17)18-4/h8,10-11,13H,5-7H2,1-4H3/t10-,11+,13-,15+/m0/s1
InChIKeyWVQNRGRLZZXFNV-YODMDTAWSA-N
MW282.34 g/mol
LogP2.20
Rot. Bonds2

About methyl (2R)-2-[(2S,3S,6S)-3,9-dimethyl-5-oxo-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate

methyl (2R)-2-[(2S,3S,6S)-3,9-dimethyl-5-oxo-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate (PubChem CID 23253265) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl (2R)-2-[(2S,3S,6S)-3,9-dimethyl-5-oxo-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2S,3S,6S)-3,9-dimethyl-5-oxo-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate
PubChem CID23253265
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namemethyl (2R)-2-[(2S,3S,6S)-3,9-dimethyl-5-oxo-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@H]1O[C@]2(CCC(C)=CO2)C(=O)C[C@@H]1C
InChIInChI=1S/C15H22O5/c1-9-5-6-15(19-8-9)12(16)7-10(2)13(20-15)11(3)14(17)18-4/h8,10-11,13H,5-7H2,1-4H3/t10-,11+,13-,15+/m0/s1
InChIKeyWVQNRGRLZZXFNV-YODMDTAWSA-N
XLogP2.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2S,3S,6S)-3,9-dimethyl-5-oxo-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(2S,3S,6S)-3,9-dimethyl-5-oxo-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate (CID 23253265) is methyl (2R)-2-[(2S,3S,6S)-3,9-dimethyl-5-oxo-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(2S,3S,6S)-3,9-dimethyl-5-oxo-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(2S,3S,6S)-3,9-dimethyl-5-oxo-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate is COC(=O)[C@H](C)[C@H]1O[C@]2(CCC(C)=CO2)C(=O)C[C@@H]1C.
What is the InChIKey of methyl (2R)-2-[(2S,3S,6S)-3,9-dimethyl-5-oxo-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate?
The InChIKey is WVQNRGRLZZXFNV-YODMDTAWSA-N. The full InChI is InChI=1S/C15H22O5/c1-9-5-6-15(19-8-9)12(16)7-10(2)13(20-15)11(3)14(17)18-4/h8,10-11,13H,5-7H2,1-4H3/t10-,11+,13-,15+/m0/s1.
What are the key properties of methyl (2R)-2-[(2S,3S,6S)-3,9-dimethyl-5-oxo-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate?
methyl (2R)-2-[(2S,3S,6S)-3,9-dimethyl-5-oxo-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate has a molecular weight of 282.34 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2S,3S,6S)-3,9-dimethyl-5-oxo-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate is sourced from PubChem (CID 23253265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).