(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(propylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C15H26O7S — CID 100922270

IUPAC(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(propylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCCS(=O)(=O)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H26O7S/c1-6-7-23(16,17)8-9-10-11(20-14(2,3)19-10)12-13(18-9)22-15(4,5)21-12/h9-13H,6-8H2,1-5H3/t9-,10+,11+,12-,13-/m1/s1
InChIKeyWCMDWEXRYBYTDW-KSSYENDESA-N
MW350.43 g/mol
LogP1.21
Rot. Bonds4

About (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(propylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(propylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 100922270) has the molecular formula C15H26O7S and a molecular weight of 350.43 g/mol. Its IUPAC name is (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(propylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(propylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID100922270
Molecular FormulaC15H26O7S
Molecular Weight350.43 g/mol
Exact Mass350.14
IUPAC Name(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(propylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCCS(=O)(=O)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H26O7S/c1-6-7-23(16,17)8-9-10-11(20-14(2,3)19-10)12-13(18-9)22-15(4,5)21-12/h9-13H,6-8H2,1-5H3/t9-,10+,11+,12-,13-/m1/s1
InChIKeyWCMDWEXRYBYTDW-KSSYENDESA-N
XLogP1.21
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(propylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(propylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(propylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 100922270) is (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(propylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(propylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(propylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CCCS(=O)(=O)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(propylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is WCMDWEXRYBYTDW-KSSYENDESA-N. The full InChI is InChI=1S/C15H26O7S/c1-6-7-23(16,17)8-9-10-11(20-14(2,3)19-10)12-13(18-9)22-15(4,5)21-12/h9-13H,6-8H2,1-5H3/t9-,10+,11+,12-,13-/m1/s1.
What are the key properties of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(propylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(propylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 350.43 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(propylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 100922270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).