(2S)-1-tert-butylsulfonyl-2-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]aziridine

C14H27NO6S — CID 139080103

IUPAC(2S)-1-tert-butylsulfonyl-2-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]aziridine
SMILESCO[C@]1(C)OC[C@H]([C@@H]2CN2S(=O)(=O)C(C)(C)C)O[C@@]1(C)OC
InChIInChI=1S/C14H27NO6S/c1-12(2,3)22(16,17)15-8-10(15)11-9-20-13(4,18-6)14(5,19-7)21-11/h10-11H,8-9H2,1-7H3/t10-,11+,13+,14+,15?/m0/s1
InChIKeyWSXSGKLLHJERDQ-QBSYWKJKSA-N
MW337.44 g/mol
LogP0.94
Rot. Bonds4

About (2S)-1-tert-butylsulfonyl-2-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]aziridine

(2S)-1-tert-butylsulfonyl-2-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]aziridine (PubChem CID 139080103) has the molecular formula C14H27NO6S and a molecular weight of 337.44 g/mol. Its IUPAC name is (2S)-1-tert-butylsulfonyl-2-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]aziridine.

Molecular Properties

Compound Name(2S)-1-tert-butylsulfonyl-2-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]aziridine
PubChem CID139080103
Molecular FormulaC14H27NO6S
Molecular Weight337.44 g/mol
Exact Mass337.16
IUPAC Name(2S)-1-tert-butylsulfonyl-2-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]aziridine
SMILESCO[C@]1(C)OC[C@H]([C@@H]2CN2S(=O)(=O)C(C)(C)C)O[C@@]1(C)OC
InChIInChI=1S/C14H27NO6S/c1-12(2,3)22(16,17)15-8-10(15)11-9-20-13(4,18-6)14(5,19-7)21-11/h10-11H,8-9H2,1-7H3/t10-,11+,13+,14+,15?/m0/s1
InChIKeyWSXSGKLLHJERDQ-QBSYWKJKSA-N
XLogP0.94
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethanone
CID 11287407
(1R)-1-[(2R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethane-1,2-diol
CID 135037817
(1R,2R,6R,8R,9R,15S)-10-tert-butylsulfonyl-15-methoxy-4,4-dimethyl-3,5,7,13-tetraoxa-10-azatetracyclo[7.3.3.01,8.02,6]pentadecane
CID 15946926
(2S,3S,5S)-5-(bromomethyl)-2,3-dimethoxy-2,3-dimethyl-1,4-dioxane
CID 101122186
tert-butyl (E)-3-[(2S,5S,6S)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-enoate
CID 102271983
(1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-yn-1-ol
CID 11322167
N-[(1S,2S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-hydroxy-2-(hydroxymethyl)but-3-en-2-yl]-4-methylbenzenesulfonamide
CID 101469122
(R)-diethoxyphosphoryl-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol
CID 102046630
tert-butyl (2S,3S,4aR,8S,8aR)-8-(2-hydroxyethyl)-2,3-dimethoxy-2,3-dimethylspiro[4a,5,8,8a-tetrahydro-[1,4]dioxino[2,3-c]pyridine-7,1'-cyclopropane]-6-carboxylate
CID 118199662
(E,1S)-3-cyclopropyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol
CID 139258198
(2S,3S,4aR,7S,8S,8aR)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
CID 10707711
methyl (2R,3S,5R,6R)-3-tert-butylsulfanylcarbonyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
CID 11792150

Frequently Asked Questions

What is the IUPAC name of (2S)-1-tert-butylsulfonyl-2-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]aziridine?
The IUPAC name of (2S)-1-tert-butylsulfonyl-2-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]aziridine (CID 139080103) is (2S)-1-tert-butylsulfonyl-2-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]aziridine.
What is the SMILES notation for (2S)-1-tert-butylsulfonyl-2-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]aziridine?
The canonical SMILES for (2S)-1-tert-butylsulfonyl-2-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]aziridine is CO[C@]1(C)OC[C@H]([C@@H]2CN2S(=O)(=O)C(C)(C)C)O[C@@]1(C)OC.
What is the InChIKey of (2S)-1-tert-butylsulfonyl-2-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]aziridine?
The InChIKey is WSXSGKLLHJERDQ-QBSYWKJKSA-N. The full InChI is InChI=1S/C14H27NO6S/c1-12(2,3)22(16,17)15-8-10(15)11-9-20-13(4,18-6)14(5,19-7)21-11/h10-11H,8-9H2,1-7H3/t10-,11+,13+,14+,15?/m0/s1.
What are the key properties of (2S)-1-tert-butylsulfonyl-2-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]aziridine?
(2S)-1-tert-butylsulfonyl-2-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]aziridine has a molecular weight of 337.44 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-tert-butylsulfonyl-2-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]aziridine is sourced from PubChem (CID 139080103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).