dimethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1,1-dicarboxylate

C14H22O6 — CID 102316435

IUPACdimethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H]([C@H]2COC(C)(C)O2)C1(C)C
InChIInChI=1S/C14H22O6/c1-12(2)9(8-7-19-13(3,4)20-8)14(12,10(15)17-5)11(16)18-6/h8-9H,7H2,1-6H3/t8-,9+/m1/s1
InChIKeyPTDREFYBQAOTSA-BDAKNGLRSA-N
MW286.32 g/mol
LogP1.13
Rot. Bonds3

About dimethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1,1-dicarboxylate

dimethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1,1-dicarboxylate (PubChem CID 102316435) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is dimethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1,1-dicarboxylate
PubChem CID102316435
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namedimethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H]([C@H]2COC(C)(C)O2)C1(C)C
InChIInChI=1S/C14H22O6/c1-12(2)9(8-7-19-13(3,4)20-8)14(12,10(15)17-5)11(16)18-6/h8-9H,7H2,1-6H3/t8-,9+/m1/s1
InChIKeyPTDREFYBQAOTSA-BDAKNGLRSA-N
XLogP1.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1,1-dicarboxylate with MolForge

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Related Compounds

cis-methyl (1R,2R)-2-acetyloxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-fluorocyclopropane-1-carboxylate
CID 129214217
trans-ethyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate
CID 10846964
(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxaspiro[2.4]heptan-4-one
CID 11769794
Ethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 14196489
methyl (1S,4S,5R)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 14220444
1-Ethoxycarbonyl-4,6-dimethyl-3-oxabicyclo[3.1.0]-hexan-2-one
CID 14764262
methyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 102198782
3-(2,4-Dimethyl-1,3-dioxolan-2-yl)-3-ethyl-5-(propoxymethyl)tetrahydrofuran-2-one
CID 129756447
3-(2,4-Dimethyl-1,3-dioxolan-2-yl)-3-ethyl-5-(i-pentyloxymethyl)tetrahydrofuran-2-one
CID 129756787
1,1-Cyclopropanedicarboxylic acid,-2-(2-furyltetrahydro) diethyl ester
CID 558349
Dimethyl 2-(1,3-dioxolan-2-yl)-3-methylcyclopropane-1,1-dicarboxylate
CID 10800309
trans-methyl (1R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 14014235

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1,1-dicarboxylate (CID 102316435) is dimethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H]([C@H]2COC(C)(C)O2)C1(C)C.
What is the InChIKey of dimethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1,1-dicarboxylate?
The InChIKey is PTDREFYBQAOTSA-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H22O6/c1-12(2)9(8-7-19-13(3,4)20-8)14(12,10(15)17-5)11(16)18-6/h8-9H,7H2,1-6H3/t8-,9+/m1/s1.
What are the key properties of dimethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1,1-dicarboxylate?
dimethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1,1-dicarboxylate has a molecular weight of 286.32 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 102316435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).