dimethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate

C13H20O6 — CID 67511086

IUPACdimethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1CCCC2(C1)OCCO2
InChIInChI=1S/C13H20O6/c1-16-11(14)10(12(15)17-2)9-4-3-5-13(8-9)18-6-7-19-13/h9-10H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyCHGJOCTYTLQAEU-SECBINFHSA-N
MW272.30 g/mol
LogP0.88
Rot. Bonds3

About dimethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate

dimethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate (PubChem CID 67511086) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is dimethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate
PubChem CID67511086
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namedimethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1CCCC2(C1)OCCO2
InChIInChI=1S/C13H20O6/c1-16-11(14)10(12(15)17-2)9-4-3-5-13(8-9)18-6-7-19-13/h9-10H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyCHGJOCTYTLQAEU-SECBINFHSA-N
XLogP0.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate?
The IUPAC name of dimethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate (CID 67511086) is dimethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1CCCC2(C1)OCCO2.
What is the InChIKey of dimethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate?
The InChIKey is CHGJOCTYTLQAEU-SECBINFHSA-N. The full InChI is InChI=1S/C13H20O6/c1-16-11(14)10(12(15)17-2)9-4-3-5-13(8-9)18-6-7-19-13/h9-10H,3-8H2,1-2H3/t9-/m1/s1.
What are the key properties of dimethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate?
dimethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate has a molecular weight of 272.30 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate is sourced from PubChem (CID 67511086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).