dimethyl (3S,4R,6R)-2-(2-methylpropyl)-1,7-dioxaspiro[2.4]heptane-4,6-dicarboxylate

C13H20O6 — CID 57235148

IUPACdimethyl (3S,4R,6R)-2-(2-methylpropyl)-1,7-dioxaspiro[2.4]heptane-4,6-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)[C@]2(OC2CC(C)C)O1
InChIInChI=1S/C13H20O6/c1-7(2)5-10-13(19-10)8(11(14)16-3)6-9(18-13)12(15)17-4/h7-10H,5-6H2,1-4H3/t8-,9+,10?,13+/m0/s1
InChIKeyIVNVYBSWQSOHHB-FQBQCTANSA-N
MW272.30 g/mol
LogP0.88
Rot. Bonds4

About dimethyl (3S,4R,6R)-2-(2-methylpropyl)-1,7-dioxaspiro[2.4]heptane-4,6-dicarboxylate

dimethyl (3S,4R,6R)-2-(2-methylpropyl)-1,7-dioxaspiro[2.4]heptane-4,6-dicarboxylate (PubChem CID 57235148) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is dimethyl (3S,4R,6R)-2-(2-methylpropyl)-1,7-dioxaspiro[2.4]heptane-4,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,4R,6R)-2-(2-methylpropyl)-1,7-dioxaspiro[2.4]heptane-4,6-dicarboxylate
PubChem CID57235148
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namedimethyl (3S,4R,6R)-2-(2-methylpropyl)-1,7-dioxaspiro[2.4]heptane-4,6-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)[C@]2(OC2CC(C)C)O1
InChIInChI=1S/C13H20O6/c1-7(2)5-10-13(19-10)8(11(14)16-3)6-9(18-13)12(15)17-4/h7-10H,5-6H2,1-4H3/t8-,9+,10?,13+/m0/s1
InChIKeyIVNVYBSWQSOHHB-FQBQCTANSA-N
XLogP0.88
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze dimethyl (3S,4R,6R)-2-(2-methylpropyl)-1,7-dioxaspiro[2.4]heptane-4,6-dicarboxylate with MolForge

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Related Compounds

methyl (4S,5R)-5-((S)-sec-butyl)-4-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11780740
Methyl 3-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]oxirane-2-carboxylate
CID 134890244
ethyl (2S,3R,4R)-4-cyclohexyl-2,8,8-trimethyl-6,10-dioxo-1,7,9-trioxaspiro[4.5]decane-3-carboxylate
CID 139050153
ethyl 2-[(2S,3S,5R)-5-ethyl-2-pentyloxolan-3-yl]-2-oxoacetate
CID 146161984
(4'aS,12'aS)-spiro[1,3-dioxolane-2,3'-4,4a,6,7,8,9,12,12a-octahydropyrano[2,3-c]oxecine]-2',5',10'-trione
CID 164889034
[(2S)-4-[(3R)-3-(methoxymethoxy)-4-oxobutyl]-2-methyl-5-oxooxolan-3-yl] acetate
CID 11129948
dimethyl (2R,4R,5R)-5-(3-methylbutanoyl)oxolane-2,4-dicarboxylate
CID 10802114
(3R,5S,6R,7R)-6,7-dihydroxy-2,7-dimethyl-1,4-dioxaspiro[2.4]heptane-5-carboxylic acid
CID 88437785
Methyl 3-[[3,3-dimethyl-4-(2-methylbutyl)oxolan-2-yl]methyl]oxirane-2-carboxylate
CID 91415497
Octyl 2,14-dioxatricyclo[11.1.0.01,3]tetradecane-4-carboxylate
CID 141585795
5-Butyl-4-methoxycarbonyloxolane-2-carboxylic acid
CID 153721917
5-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxypentyl 2-hexyldecanoate
CID 176413331

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,4R,6R)-2-(2-methylpropyl)-1,7-dioxaspiro[2.4]heptane-4,6-dicarboxylate?
The IUPAC name of dimethyl (3S,4R,6R)-2-(2-methylpropyl)-1,7-dioxaspiro[2.4]heptane-4,6-dicarboxylate (CID 57235148) is dimethyl (3S,4R,6R)-2-(2-methylpropyl)-1,7-dioxaspiro[2.4]heptane-4,6-dicarboxylate.
What is the SMILES notation for dimethyl (3S,4R,6R)-2-(2-methylpropyl)-1,7-dioxaspiro[2.4]heptane-4,6-dicarboxylate?
The canonical SMILES for dimethyl (3S,4R,6R)-2-(2-methylpropyl)-1,7-dioxaspiro[2.4]heptane-4,6-dicarboxylate is COC(=O)[C@H]1C[C@@H](C(=O)OC)[C@]2(OC2CC(C)C)O1.
What is the InChIKey of dimethyl (3S,4R,6R)-2-(2-methylpropyl)-1,7-dioxaspiro[2.4]heptane-4,6-dicarboxylate?
The InChIKey is IVNVYBSWQSOHHB-FQBQCTANSA-N. The full InChI is InChI=1S/C13H20O6/c1-7(2)5-10-13(19-10)8(11(14)16-3)6-9(18-13)12(15)17-4/h7-10H,5-6H2,1-4H3/t8-,9+,10?,13+/m0/s1.
What are the key properties of dimethyl (3S,4R,6R)-2-(2-methylpropyl)-1,7-dioxaspiro[2.4]heptane-4,6-dicarboxylate?
dimethyl (3S,4R,6R)-2-(2-methylpropyl)-1,7-dioxaspiro[2.4]heptane-4,6-dicarboxylate has a molecular weight of 272.30 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,4R,6R)-2-(2-methylpropyl)-1,7-dioxaspiro[2.4]heptane-4,6-dicarboxylate is sourced from PubChem (CID 57235148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).