ethyl (4S,5S)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate

C13H20O5 — CID 750074

IUPACethyl (4S,5S)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)O[C@]12CCOC(C)(C)C2
InChIInChI=1S/C13H20O5/c1-4-16-11(15)9-7-10(14)18-13(9)5-6-17-12(2,3)8-13/h9H,4-8H2,1-3H3/t9-,13+/m1/s1
InChIKeyRGRGZCJAQQQFQX-RNCFNFMXSA-N
MW256.30 g/mol
LogP1.44
Rot. Bonds2

About ethyl (4S,5S)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate

ethyl (4S,5S)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate (PubChem CID 750074) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl (4S,5S)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate
PubChem CID750074
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nameethyl (4S,5S)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)O[C@]12CCOC(C)(C)C2
InChIInChI=1S/C13H20O5/c1-4-16-11(15)9-7-10(14)18-13(9)5-6-17-12(2,3)8-13/h9H,4-8H2,1-3H3/t9-,13+/m1/s1
InChIKeyRGRGZCJAQQQFQX-RNCFNFMXSA-N
XLogP1.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (4S,5S)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3,4-dicarboxylate
CID 2836319
methyl (2S,4S,5R)-5-acetyloxy-2-[(1R)-1-methoxyethyl]-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023815
6-(2,5-dioxooxolan-3-yl)-4-methyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyran-1,3-dione
CID 198055
2-Oxo-1-oxa-spiro[4.5]decane-4-carboxylic acid ethyl ester
CID 2836714
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
ethyl 4-[(2R,3S)-2,3-dimethyl-5-oxooxolan-2-yl]butanoate
CID 134919074
methyl (1R,5S,6R)-1-ethoxy-5-methyl-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 135021112
diethyl (1R,2R,3R,4R,6R)-5-oxatricyclo[4.1.0.02,4]heptane-3,7-dicarboxylate
CID 135068965

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate?
The IUPAC name of ethyl (4S,5S)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate (CID 750074) is ethyl (4S,5S)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for ethyl (4S,5S)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate is CCOC(=O)[C@H]1CC(=O)O[C@]12CCOC(C)(C)C2.
What is the InChIKey of ethyl (4S,5S)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate?
The InChIKey is RGRGZCJAQQQFQX-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-16-11(15)9-7-10(14)18-13(9)5-6-17-12(2,3)8-13/h9H,4-8H2,1-3H3/t9-,13+/m1/s1.
What are the key properties of ethyl (4S,5S)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate?
ethyl (4S,5S)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 750074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).