methyl (2R,3S,5R,6R)-3-tert-butylsulfanylcarbonyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate

C15H26O7S — CID 11792150

IUPACmethyl (2R,3S,5R,6R)-3-tert-butylsulfanylcarbonyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@@H]1C(=O)SC(C)(C)C
InChIInChI=1S/C15H26O7S/c1-13(2,3)23-12(17)10-9(11(16)18-6)21-14(4,19-7)15(5,20-8)22-10/h9-10H,1-8H3/t9-,10+,14-,15-/m1/s1
InChIKeyRSTJINQSJKEZRX-ANGCBRKESA-N
MW350.43 g/mol
LogP1.73
Rot. Bonds4

About methyl (2R,3S,5R,6R)-3-tert-butylsulfanylcarbonyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate

methyl (2R,3S,5R,6R)-3-tert-butylsulfanylcarbonyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate (PubChem CID 11792150) has the molecular formula C15H26O7S and a molecular weight of 350.43 g/mol. Its IUPAC name is methyl (2R,3S,5R,6R)-3-tert-butylsulfanylcarbonyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5R,6R)-3-tert-butylsulfanylcarbonyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
PubChem CID11792150
Molecular FormulaC15H26O7S
Molecular Weight350.43 g/mol
Exact Mass350.14
IUPAC Namemethyl (2R,3S,5R,6R)-3-tert-butylsulfanylcarbonyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@@H]1C(=O)SC(C)(C)C
InChIInChI=1S/C15H26O7S/c1-13(2,3)23-12(17)10-9(11(16)18-6)21-14(4,19-7)15(5,20-8)22-10/h9-10H,1-8H3/t9-,10+,14-,15-/m1/s1
InChIKeyRSTJINQSJKEZRX-ANGCBRKESA-N
XLogP1.73
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl (2R,3S,5R,6R)-3-tert-butylsulfanylcarbonyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate with MolForge

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Related Compounds

methyl (2R,3R,5R,6R)-3-(dipropylcarbamoyl)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
CID 11462575
methyl 5-(2-hydroxyacetyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 76718826
methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate
CID 169439042
dimethyl 7,7-diethyl-8-hydroxy-9,9-dimethyl-1,4-dioxa-8-azaspiro[4.5]decane-2,3-dicarboxylate
CID 91325032
dimethyl (2R,3R)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate
CID 11988481
1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethanone
CID 11287407
methyl 2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
CID 175959014
methyl (4R,5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 156595132
methyl (4S,5S)-5-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 154706321
dimethyl 3,3-dimethyl-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6,7-dicarboxylate
CID 134599892
methyl 5-methoxy-4,4,5-trimethyl-2-oxooxolane-3-carboxylate
CID 10262742
methyl 5-acetyloxy-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 22089029

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R,6R)-3-tert-butylsulfanylcarbonyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,5R,6R)-3-tert-butylsulfanylcarbonyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate (CID 11792150) is methyl (2R,3S,5R,6R)-3-tert-butylsulfanylcarbonyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,5R,6R)-3-tert-butylsulfanylcarbonyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,5R,6R)-3-tert-butylsulfanylcarbonyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate is COC(=O)[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@@H]1C(=O)SC(C)(C)C.
What is the InChIKey of methyl (2R,3S,5R,6R)-3-tert-butylsulfanylcarbonyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate?
The InChIKey is RSTJINQSJKEZRX-ANGCBRKESA-N. The full InChI is InChI=1S/C15H26O7S/c1-13(2,3)23-12(17)10-9(11(16)18-6)21-14(4,19-7)15(5,20-8)22-10/h9-10H,1-8H3/t9-,10+,14-,15-/m1/s1.
What are the key properties of methyl (2R,3S,5R,6R)-3-tert-butylsulfanylcarbonyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate?
methyl (2R,3S,5R,6R)-3-tert-butylsulfanylcarbonyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate has a molecular weight of 350.43 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5R,6R)-3-tert-butylsulfanylcarbonyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate is sourced from PubChem (CID 11792150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).