diethyl 2-(spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl)propanedioate

C17H26O6 — CID 604471

IUPACdiethyl 2-(spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC1CC2CC1C1(C2)OCCO1)C(=O)OCC
InChIInChI=1S/C17H26O6/c1-3-20-15(18)13(16(19)21-4-2)9-12-7-11-8-14(12)17(10-11)22-5-6-23-17/h11-14H,3-10H2,1-2H3
InChIKeyMGGXZKINAWNBKR-UHFFFAOYSA-N
MW326.39 g/mol
LogP1.91
Rot. Bonds6

About diethyl 2-(spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl)propanedioate

diethyl 2-(spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl)propanedioate (PubChem CID 604471) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is diethyl 2-(spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl)propanedioate
PubChem CID604471
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Namediethyl 2-(spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC1CC2CC1C1(C2)OCCO1)C(=O)OCC
InChIInChI=1S/C17H26O6/c1-3-20-15(18)13(16(19)21-4-2)9-12-7-11-8-14(12)17(10-11)22-5-6-23-17/h11-14H,3-10H2,1-2H3
InChIKeyMGGXZKINAWNBKR-UHFFFAOYSA-N
XLogP1.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.91
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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Related Compounds

Methyl spiro[1,3-dioxolane-2,5'-norbornane]-2'-carboxylate
CID 14781072
methyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylate
CID 170305679
3-(2-Methyl-1,3-dioxolan-2-yl)bicyclo[2.2.1]heptan-2-one
CID 12547604
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-acetyloxy-3-(2,4-diethylcyclopentyl)propanoate
CID 21361789
Methyl 3-ethoxybicyclo[2.2.1]heptane-2-carboxylate
CID 21713506
3-O-(1-ethoxyethyl) 2-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 22974391
2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 23550804
1,3-Dioxolan-4-ylmethyl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate
CID 23561038
1,3-Dioxolan-4-ylmethyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
CID 23561041
1,3-Dioxolan-4-ylmethyl 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butanoate
CID 23561044
1,3-Dioxolan-4-ylmethyl 5-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)pentanoate
CID 23561046
1,3-Dioxolan-4-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 23561047

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-(spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl)propanedioate (CID 604471) is diethyl 2-(spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-(spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-(spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl)propanedioate is CCOC(=O)C(CC1CC2CC1C1(C2)OCCO1)C(=O)OCC.
What is the InChIKey of diethyl 2-(spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl)propanedioate?
The InChIKey is MGGXZKINAWNBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O6/c1-3-20-15(18)13(16(19)21-4-2)9-12-7-11-8-14(12)17(10-11)22-5-6-23-17/h11-14H,3-10H2,1-2H3.
What are the key properties of diethyl 2-(spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl)propanedioate?
diethyl 2-(spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl)propanedioate has a molecular weight of 326.39 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-ylmethyl)propanedioate is sourced from PubChem (CID 604471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).