dimethyl (7S,8R)-1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate

C11H16O6 — CID 12774287

IUPACdimethyl (7S,8R)-1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate
SMILESCOC(=O)[C@H]1CC2(C[C@H]1C(=O)OC)OCCO2
InChIInChI=1S/C11H16O6/c1-14-9(12)7-5-11(16-3-4-17-11)6-8(7)10(13)15-2/h7-8H,3-6H2,1-2H3/t7-,8+
InChIKeyGYIKGEVWDJACLQ-OCAPTIKFSA-N
MW244.24 g/mol
LogP0.10
Rot. Bonds2

About dimethyl (7S,8R)-1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate

dimethyl (7S,8R)-1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate (PubChem CID 12774287) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is dimethyl (7S,8R)-1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (7S,8R)-1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate
PubChem CID12774287
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namedimethyl (7S,8R)-1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate
SMILESCOC(=O)[C@H]1CC2(C[C@H]1C(=O)OC)OCCO2
InChIInChI=1S/C11H16O6/c1-14-9(12)7-5-11(16-3-4-17-11)6-8(7)10(13)15-2/h7-8H,3-6H2,1-2H3/t7-,8+
InChIKeyGYIKGEVWDJACLQ-OCAPTIKFSA-N
XLogP0.10
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (7S,8R)-1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate?
The IUPAC name of dimethyl (7S,8R)-1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate (CID 12774287) is dimethyl (7S,8R)-1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate.
What is the SMILES notation for dimethyl (7S,8R)-1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate?
The canonical SMILES for dimethyl (7S,8R)-1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate is COC(=O)[C@H]1CC2(C[C@H]1C(=O)OC)OCCO2.
What is the InChIKey of dimethyl (7S,8R)-1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate?
The InChIKey is GYIKGEVWDJACLQ-OCAPTIKFSA-N. The full InChI is InChI=1S/C11H16O6/c1-14-9(12)7-5-11(16-3-4-17-11)6-8(7)10(13)15-2/h7-8H,3-6H2,1-2H3/t7-,8+.
What are the key properties of dimethyl (7S,8R)-1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate?
dimethyl (7S,8R)-1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate has a molecular weight of 244.24 g/mol, XLogP of 0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (7S,8R)-1,4-dioxaspiro[4.4]nonane-7,8-dicarboxylate is sourced from PubChem (CID 12774287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).