dimethyl (7R,9S)-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate

C12H18O6 — CID 59826697

IUPACdimethyl (7R,9S)-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)OC)CC2(C1)OCCO2
InChIInChI=1S/C12H18O6/c1-15-10(13)8-5-9(11(14)16-2)7-12(6-8)17-3-4-18-12/h8-9H,3-7H2,1-2H3/t8-,9+
InChIKeyITWNCORBJIHQNT-DTORHVGOSA-N
MW258.27 g/mol
LogP0.49
Rot. Bonds2

About dimethyl (7R,9S)-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate

dimethyl (7R,9S)-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate (PubChem CID 59826697) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is dimethyl (7R,9S)-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (7R,9S)-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate
PubChem CID59826697
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namedimethyl (7R,9S)-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)OC)CC2(C1)OCCO2
InChIInChI=1S/C12H18O6/c1-15-10(13)8-5-9(11(14)16-2)7-12(6-8)17-3-4-18-12/h8-9H,3-7H2,1-2H3/t8-,9+
InChIKeyITWNCORBJIHQNT-DTORHVGOSA-N
XLogP0.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (7R,9S)-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate?
The IUPAC name of dimethyl (7R,9S)-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate (CID 59826697) is dimethyl (7R,9S)-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate.
What is the SMILES notation for dimethyl (7R,9S)-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate?
The canonical SMILES for dimethyl (7R,9S)-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate is COC(=O)[C@@H]1C[C@H](C(=O)OC)CC2(C1)OCCO2.
What is the InChIKey of dimethyl (7R,9S)-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate?
The InChIKey is ITWNCORBJIHQNT-DTORHVGOSA-N. The full InChI is InChI=1S/C12H18O6/c1-15-10(13)8-5-9(11(14)16-2)7-12(6-8)17-3-4-18-12/h8-9H,3-7H2,1-2H3/t8-,9+.
What are the key properties of dimethyl (7R,9S)-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate?
dimethyl (7R,9S)-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate has a molecular weight of 258.27 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (7R,9S)-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylate is sourced from PubChem (CID 59826697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).