methyl (2S,3R,4R,5S)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate

C13H18O7 — CID 139092417

IUPACmethyl (2S,3R,4R,5S)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)[C@@](C)(OC)O[C@]12OC(=O)C=C2OC
InChIInChI=1S/C13H18O7/c1-7-10(11(15)17-4)13(20-12(7,2)18-5)8(16-3)6-9(14)19-13/h6-7,10H,1-5H3/t7-,10+,12+,13+/m1/s1
InChIKeyKUPKGRCUGSSPLP-PXMUGDLCSA-N
MW286.28 g/mol
LogP0.59
Rot. Bonds3

About methyl (2S,3R,4R,5S)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate

methyl (2S,3R,4R,5S)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate (PubChem CID 139092417) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is methyl (2S,3R,4R,5S)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4R,5S)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate
PubChem CID139092417
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Namemethyl (2S,3R,4R,5S)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)[C@@](C)(OC)O[C@]12OC(=O)C=C2OC
InChIInChI=1S/C13H18O7/c1-7-10(11(15)17-4)13(20-12(7,2)18-5)8(16-3)6-9(14)19-13/h6-7,10H,1-5H3/t7-,10+,12+,13+/m1/s1
InChIKeyKUPKGRCUGSSPLP-PXMUGDLCSA-N
XLogP0.59
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R,5S)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate?
The IUPAC name of methyl (2S,3R,4R,5S)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate (CID 139092417) is methyl (2S,3R,4R,5S)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate.
What is the SMILES notation for methyl (2S,3R,4R,5S)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate?
The canonical SMILES for methyl (2S,3R,4R,5S)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate is COC(=O)[C@@H]1[C@@H](C)[C@@](C)(OC)O[C@]12OC(=O)C=C2OC.
What is the InChIKey of methyl (2S,3R,4R,5S)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate?
The InChIKey is KUPKGRCUGSSPLP-PXMUGDLCSA-N. The full InChI is InChI=1S/C13H18O7/c1-7-10(11(15)17-4)13(20-12(7,2)18-5)8(16-3)6-9(14)19-13/h6-7,10H,1-5H3/t7-,10+,12+,13+/m1/s1.
What are the key properties of methyl (2S,3R,4R,5S)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate?
methyl (2S,3R,4R,5S)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate has a molecular weight of 286.28 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R,5S)-2,9-dimethoxy-2,3-dimethyl-7-oxo-1,6-dioxaspiro[4.4]non-8-ene-4-carboxylate is sourced from PubChem (CID 139092417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).