(3S,4aR,8aR)-3-tert-butyl-5-methyl-3,4,4a,7,8,8a-hexahydro-2,1λ6-benzoxathiine 1,1-dioxide

C13H22O3S — CID 10858166

IUPAC(3S,4aR,8aR)-3-tert-butyl-5-methyl-3,4,4a,7,8,8a-hexahydro-2,1λ6-benzoxathiine 1,1-dioxide
SMILESCC1=CCC[C@@H]2[C@@H]1C[C@@H](C(C)(C)C)OS2(=O)=O
InChIInChI=1S/C13H22O3S/c1-9-6-5-7-11-10(9)8-12(13(2,3)4)16-17(11,14)15/h6,10-12H,5,7-8H2,1-4H3/t10-,11-,12+/m1/s1
InChIKeyUMMRWQAWGUXFDB-UTUOFQBUSA-N
MW258.38 g/mol
LogP2.88
Rot. Bonds

About (3S,4aR,8aR)-3-tert-butyl-5-methyl-3,4,4a,7,8,8a-hexahydro-2,1λ6-benzoxathiine 1,1-dioxide

(3S,4aR,8aR)-3-tert-butyl-5-methyl-3,4,4a,7,8,8a-hexahydro-2,1λ6-benzoxathiine 1,1-dioxide (PubChem CID 10858166) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is (3S,4aR,8aR)-3-tert-butyl-5-methyl-3,4,4a,7,8,8a-hexahydro-2,1λ6-benzoxathiine 1,1-dioxide.

Molecular Properties

Compound Name(3S,4aR,8aR)-3-tert-butyl-5-methyl-3,4,4a,7,8,8a-hexahydro-2,1λ6-benzoxathiine 1,1-dioxide
PubChem CID10858166
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name(3S,4aR,8aR)-3-tert-butyl-5-methyl-3,4,4a,7,8,8a-hexahydro-2,1λ6-benzoxathiine 1,1-dioxide
SMILESCC1=CCC[C@@H]2[C@@H]1C[C@@H](C(C)(C)C)OS2(=O)=O
InChIInChI=1S/C13H22O3S/c1-9-6-5-7-11-10(9)8-12(13(2,3)4)16-17(11,14)15/h6,10-12H,5,7-8H2,1-4H3/t10-,11-,12+/m1/s1
InChIKeyUMMRWQAWGUXFDB-UTUOFQBUSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (3S,4aR,8aR)-3-tert-butyl-5-methyl-3,4,4a,7,8,8a-hexahydro-2,1λ6-benzoxathiine 1,1-dioxide with MolForge

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Launch Full Analysis

Related Compounds

3-Methyl-4-oxa-5lambda6-thiatricyclo[6.2.2.01,6]dodec-9-ene 5,5-dioxide
CID 15148985
(3R,6R,7S,8aR)-6-butyl-3,8a-dimethyl-1,1-dioxo-4,6,7,8-tetrahydro-3H-2,1lambda6-benzoxathiin-7-ol
CID 9994304
(3R,6R,7S,8aR)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10061914
(3R,6R,7S,8aR)-3,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10105347
(3S)-3-methyl-4-oxa-5lambda6-thiatricyclo[6.2.2.01,6]dodec-9-ene 5,5-dioxide
CID 57666217
[(2S,4aR)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] methanesulfonate
CID 117692245
(3-Methyl-1-bicyclo[3.3.1]non-4-enyl)methyl methanesulfonate
CID 123499407
(3R,6R,7S,8aR)-3,6,8a-trimethyl-1,1-dioxo-4,6,7,8-tetrahydro-3H-2,1lambda6-benzoxathiin-7-ol
CID 9992136
(3R,6R,7S,8aS)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10061915
(3R,6R,7S,8aS)-3,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10331505
(3S,6S,7R,8aS)-6-methyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10978218
(3S,6R,7R,8aR)-6-methyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 11118808

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,8aR)-3-tert-butyl-5-methyl-3,4,4a,7,8,8a-hexahydro-2,1λ6-benzoxathiine 1,1-dioxide?
The IUPAC name of (3S,4aR,8aR)-3-tert-butyl-5-methyl-3,4,4a,7,8,8a-hexahydro-2,1λ6-benzoxathiine 1,1-dioxide (CID 10858166) is (3S,4aR,8aR)-3-tert-butyl-5-methyl-3,4,4a,7,8,8a-hexahydro-2,1λ6-benzoxathiine 1,1-dioxide.
What is the SMILES notation for (3S,4aR,8aR)-3-tert-butyl-5-methyl-3,4,4a,7,8,8a-hexahydro-2,1λ6-benzoxathiine 1,1-dioxide?
The canonical SMILES for (3S,4aR,8aR)-3-tert-butyl-5-methyl-3,4,4a,7,8,8a-hexahydro-2,1λ6-benzoxathiine 1,1-dioxide is CC1=CCC[C@@H]2[C@@H]1C[C@@H](C(C)(C)C)OS2(=O)=O.
What is the InChIKey of (3S,4aR,8aR)-3-tert-butyl-5-methyl-3,4,4a,7,8,8a-hexahydro-2,1λ6-benzoxathiine 1,1-dioxide?
The InChIKey is UMMRWQAWGUXFDB-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H22O3S/c1-9-6-5-7-11-10(9)8-12(13(2,3)4)16-17(11,14)15/h6,10-12H,5,7-8H2,1-4H3/t10-,11-,12+/m1/s1.
What are the key properties of (3S,4aR,8aR)-3-tert-butyl-5-methyl-3,4,4a,7,8,8a-hexahydro-2,1λ6-benzoxathiine 1,1-dioxide?
(3S,4aR,8aR)-3-tert-butyl-5-methyl-3,4,4a,7,8,8a-hexahydro-2,1λ6-benzoxathiine 1,1-dioxide has a molecular weight of 258.38 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,8aR)-3-tert-butyl-5-methyl-3,4,4a,7,8,8a-hexahydro-2,1λ6-benzoxathiine 1,1-dioxide is sourced from PubChem (CID 10858166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).