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

C12H20O7S — CID 134927931

IUPAC(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-methylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](S(C)(=O)=O)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H20O7S/c1-11(2)16-6-7-9(19-12(3,4)17-7)15-10(8(6)18-11)20(5,13)14/h6-10H,1-5H3/t6-,7-,8-,9-,10-/m1/s1
InChIKeyDXHZJALQXXIEPW-VVULQXIFSA-N
MW308.35 g/mol
LogP0.38
Rot. Bonds1

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

(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-methylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 134927931) has the molecular formula C12H20O7S and a molecular weight of 308.35 g/mol. Its IUPAC name is (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-methylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-methylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID134927931
Molecular FormulaC12H20O7S
Molecular Weight308.35 g/mol
Exact Mass308.09
IUPAC Name(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-methylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](S(C)(=O)=O)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H20O7S/c1-11(2)16-6-7-9(19-12(3,4)17-7)15-10(8(6)18-11)20(5,13)14/h6-10H,1-5H3/t6-,7-,8-,9-,10-/m1/s1
InChIKeyDXHZJALQXXIEPW-VVULQXIFSA-N
XLogP0.38
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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

What is the IUPAC name of (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-methylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-methylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 134927931) is (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-methylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-methylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-methylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CC1(C)O[C@H]2[C@@H](O1)[C@@H](S(C)(=O)=O)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-methylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is DXHZJALQXXIEPW-VVULQXIFSA-N. The full InChI is InChI=1S/C12H20O7S/c1-11(2)16-6-7-9(19-12(3,4)17-7)15-10(8(6)18-11)20(5,13)14/h6-10H,1-5H3/t6-,7-,8-,9-,10-/m1/s1.
What are the key properties of (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-methylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-methylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 308.35 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-methylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 134927931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).