diethyl 2-[(1R,2S)-2-ethoxycarbothioylsulfanyl-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]propanedioate

C18H28O7S2 — CID 101030366

IUPACdiethyl 2-[(1R,2S)-2-ethoxycarbothioylsulfanyl-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H]1[C@H](SC(=S)OCC)C12OCC(C)(C)CO2
InChIInChI=1S/C18H28O7S2/c1-6-21-14(19)11(15(20)22-7-2)12-13(27-16(26)23-8-3)18(12)24-9-17(4,5)10-25-18/h11-13H,6-10H2,1-5H3/t12-,13-/m0/s1
InChIKeyVHYFTZAOVJVMBH-STQMWFEESA-N
MW420.55 g/mol
LogP2.55
Rot. Bonds7

About diethyl 2-[(1R,2S)-2-ethoxycarbothioylsulfanyl-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]propanedioate

diethyl 2-[(1R,2S)-2-ethoxycarbothioylsulfanyl-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]propanedioate (PubChem CID 101030366) has the molecular formula C18H28O7S2 and a molecular weight of 420.55 g/mol. Its IUPAC name is diethyl 2-[(1R,2S)-2-ethoxycarbothioylsulfanyl-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R,2S)-2-ethoxycarbothioylsulfanyl-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]propanedioate
PubChem CID101030366
Molecular FormulaC18H28O7S2
Molecular Weight420.55 g/mol
Exact Mass420.13
IUPAC Namediethyl 2-[(1R,2S)-2-ethoxycarbothioylsulfanyl-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H]1[C@H](SC(=S)OCC)C12OCC(C)(C)CO2
InChIInChI=1S/C18H28O7S2/c1-6-21-14(19)11(15(20)22-7-2)12-13(27-16(26)23-8-3)18(12)24-9-17(4,5)10-25-18/h11-13H,6-10H2,1-5H3/t12-,13-/m0/s1
InChIKeyVHYFTZAOVJVMBH-STQMWFEESA-N
XLogP2.55
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)butanoate
CID 15181700
O-ethyl (5,5,7'-trimethyl-2'-oxospiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradecane]-6'-yl)sulfanylmethanethioate
CID 101231756
cis-dimethyl (2S,3R)-2-ethoxycarbothioylsulfanyl-3-(2-ethoxy-2-oxoethyl)cyclobutane-1,1-dicarboxylate
CID 15530646
ethyl 2-(4,4-dimethylcyclohexyl)oxybutanoate
CID 114340349
O-ethyl [(3aR,7aR)-7a-methyl-1-oxo-3-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]sulfanylmethanethioate
CID 11243949
diethyl 2-[3-[(3aS,7aS)-2-acetyloxy-7-ethoxycarbothioylsulfanyl-3a,5,5-trimethyl-2,3,4,6,7,7a-hexahydroinden-1-ylidene]-2-methylprop-2-enyl]propanedioate
CID 101387507
ethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate
CID 11357869
3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid
CID 103973494
propyl 2-ethoxycarbothioylsulfanylpropanoate
CID 167689890
2-ethoxycarbothioylsulfanylpropanoic acid
CID 23424291
trans-dimethyl (2R,3R)-3-(2-cyclopropyl-2-oxoethyl)-2-ethoxycarbothioylsulfanylcyclobutane-1,1-dicarboxylate
CID 101084618
diethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate
CID 81305417

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R,2S)-2-ethoxycarbothioylsulfanyl-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]propanedioate?
The IUPAC name of diethyl 2-[(1R,2S)-2-ethoxycarbothioylsulfanyl-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]propanedioate (CID 101030366) is diethyl 2-[(1R,2S)-2-ethoxycarbothioylsulfanyl-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R,2S)-2-ethoxycarbothioylsulfanyl-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]propanedioate?
The canonical SMILES for diethyl 2-[(1R,2S)-2-ethoxycarbothioylsulfanyl-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H]1[C@H](SC(=S)OCC)C12OCC(C)(C)CO2.
What is the InChIKey of diethyl 2-[(1R,2S)-2-ethoxycarbothioylsulfanyl-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]propanedioate?
The InChIKey is VHYFTZAOVJVMBH-STQMWFEESA-N. The full InChI is InChI=1S/C18H28O7S2/c1-6-21-14(19)11(15(20)22-7-2)12-13(27-16(26)23-8-3)18(12)24-9-17(4,5)10-25-18/h11-13H,6-10H2,1-5H3/t12-,13-/m0/s1.
What are the key properties of diethyl 2-[(1R,2S)-2-ethoxycarbothioylsulfanyl-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]propanedioate?
diethyl 2-[(1R,2S)-2-ethoxycarbothioylsulfanyl-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]propanedioate has a molecular weight of 420.55 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R,2S)-2-ethoxycarbothioylsulfanyl-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]propanedioate is sourced from PubChem (CID 101030366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).