diethyl (3S,4R,5R)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate

C16H24O7 — CID 1375876

IUPACdiethyl (3S,4R,5R)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=O)O[C@@]2(CCOC(C)(C)C2)[C@@H]1C(=O)OCC
InChIInChI=1S/C16H24O7/c1-5-20-12(17)10-11(14(19)21-6-2)16(23-13(10)18)7-8-22-15(3,4)9-16/h10-11H,5-9H2,1-4H3/t10-,11-,16+/m0/s1
InChIKeyWJYLFABUDRLBIA-XMZIXOGTSA-N
MW328.36 g/mol
LogP1.23
Rot. Bonds4

About diethyl (3S,4R,5R)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate

diethyl (3S,4R,5R)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate (PubChem CID 1375876) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is diethyl (3S,4R,5R)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S,4R,5R)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate
PubChem CID1375876
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Namediethyl (3S,4R,5R)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=O)O[C@@]2(CCOC(C)(C)C2)[C@@H]1C(=O)OCC
InChIInChI=1S/C16H24O7/c1-5-20-12(17)10-11(14(19)21-6-2)16(23-13(10)18)7-8-22-15(3,4)9-16/h10-11H,5-9H2,1-4H3/t10-,11-,16+/m0/s1
InChIKeyWJYLFABUDRLBIA-XMZIXOGTSA-N
XLogP1.23
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl (3S,4R,5R)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate with MolForge

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Related Compounds

Diethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate
CID 2836319
6-(2,5-dioxooxolan-3-yl)-4-methyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyran-1,3-dione
CID 198055
Ethyl 4-oxo-3-oxaspiro[bicyclo[3.1.0]hexane-2,1'-cyclohexane]-5-carboxylate
CID 42648175
1-[4-(2-Methyloxan-3-yl)-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate
CID 58825977
Diethyl 2-(3-acetyloxy-2,3-dimethylbutyl)butanedioate
CID 15569790
7,7-Di-methyl-1,8-dioxaspiro-[4,5]decan-3,4-dicarboxylic
CID 129873356
7,7-Dimethyl-1,8-dioxaspiro[4,5]decan-4-carboxylic
CID 129873727
7,7-Dimethyl-2-oxo-1,8-dioxa-spiro[4.5]decane-4-carboxylic acid
CID 2836710
ethyl (1R,2S,5S)-3-oxo-2-propan-2-yl-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 14902512
4-ethyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyran-1,3-dione
CID 10076899
6-[2-(Oxolan-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione
CID 53849677
[4-(5-Oxooxolan-2-yl)oxan-4-yl] 2-methylbutanoate
CID 57554212

Frequently Asked Questions

What is the IUPAC name of diethyl (3S,4R,5R)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate?
The IUPAC name of diethyl (3S,4R,5R)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate (CID 1375876) is diethyl (3S,4R,5R)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate.
What is the SMILES notation for diethyl (3S,4R,5R)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate?
The canonical SMILES for diethyl (3S,4R,5R)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate is CCOC(=O)[C@H]1C(=O)O[C@@]2(CCOC(C)(C)C2)[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (3S,4R,5R)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate?
The InChIKey is WJYLFABUDRLBIA-XMZIXOGTSA-N. The full InChI is InChI=1S/C16H24O7/c1-5-20-12(17)10-11(14(19)21-6-2)16(23-13(10)18)7-8-22-15(3,4)9-16/h10-11H,5-9H2,1-4H3/t10-,11-,16+/m0/s1.
What are the key properties of diethyl (3S,4R,5R)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate?
diethyl (3S,4R,5R)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate has a molecular weight of 328.36 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S,4R,5R)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate is sourced from PubChem (CID 1375876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).