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

C20H36O7S — CID 100922271

IUPAC(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCCCCCCCS(=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/C20H36O7S/c1-6-7-8-9-10-11-12-28(21,22)13-14-15-16(25-19(2,3)24-15)17-18(23-14)27-20(4,5)26-17/h14-18H,6-13H2,1-5H3/t14-,15+,16+,17-,18-/m1/s1
InChIKeyOFAUAXXXNXWSMG-DISONHOPSA-N
MW420.57 g/mol
LogP3.16
Rot. Bonds9

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

(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 100922271) has the molecular formula C20H36O7S and a molecular weight of 420.57 g/mol. Its IUPAC name is (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octylsulfonylmethyl)-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-(octylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID100922271
Molecular FormulaC20H36O7S
Molecular Weight420.57 g/mol
Exact Mass420.22
IUPAC Name(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCCCCCCCS(=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/C20H36O7S/c1-6-7-8-9-10-11-12-28(21,22)13-14-15-16(25-19(2,3)24-15)17-18(23-14)27-20(4,5)26-17/h14-18H,6-13H2,1-5H3/t14-,15+,16+,17-,18-/m1/s1
InChIKeyOFAUAXXXNXWSMG-DISONHOPSA-N
XLogP3.16
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.57
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octylsulfonylmethyl)-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-(octylsulfonylmethyl)-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-(octylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 100922271) is (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octylsulfonylmethyl)-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-(octylsulfonylmethyl)-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-(octylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CCCCCCCCS(=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-(octylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is OFAUAXXXNXWSMG-DISONHOPSA-N. The full InChI is InChI=1S/C20H36O7S/c1-6-7-8-9-10-11-12-28(21,22)13-14-15-16(25-19(2,3)24-15)17-18(23-14)27-20(4,5)26-17/h14-18H,6-13H2,1-5H3/t14-,15+,16+,17-,18-/m1/s1.
What are the key properties of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 420.57 g/mol, XLogP of 3.16, 9 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-(octylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 100922271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).