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

C19H34O7S — CID 134929109

IUPAC(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-octylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCCCCCCCS(=O)(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C19H34O7S/c1-6-7-8-9-10-11-12-27(20,21)17-15-13(23-18(2,3)25-15)14-16(22-17)26-19(4,5)24-14/h13-17H,6-12H2,1-5H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyQNGDCAXNWCNZSJ-WRQOLXDDSA-N
MW406.54 g/mol
LogP3.12
Rot. Bonds8

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

(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-octylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 134929109) has the molecular formula C19H34O7S and a molecular weight of 406.54 g/mol. Its IUPAC name is (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-octylsulfonyl-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-octylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID134929109
Molecular FormulaC19H34O7S
Molecular Weight406.54 g/mol
Exact Mass406.20
IUPAC Name(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-octylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCCCCCCCCS(=O)(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C19H34O7S/c1-6-7-8-9-10-11-12-27(20,21)17-15-13(23-18(2,3)25-15)14-16(22-17)26-19(4,5)24-14/h13-17H,6-12H2,1-5H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyQNGDCAXNWCNZSJ-WRQOLXDDSA-N
XLogP3.12
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-propylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134927930
(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
Propan-2-yl 2-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)ethanesulfinate
CID 54296591
4,11-Dimethyl-9-(methylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 171753796
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(methylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 10903364
(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
(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
(1S,2R,6R,8S,9R)-8-(hexadecylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 100922272
(1S,2R,6R,8S,9R)-8-(4-bromobutylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 100922276
(1S,2R,6R,8S,9R)-8-(6-bromohexylsulfonylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 100922277
(1S,2R,4R,6R,8S,9R)-4,11,11-trimethyl-8-(methylsulfinylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 101713692

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-octylsulfonyl-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-octylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 134929109) is (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-octylsulfonyl-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-octylsulfonyl-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-octylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CCCCCCCCS(=O)(=O)[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 (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-octylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is QNGDCAXNWCNZSJ-WRQOLXDDSA-N. The full InChI is InChI=1S/C19H34O7S/c1-6-7-8-9-10-11-12-27(20,21)17-15-13(23-18(2,3)25-15)14-16(22-17)26-19(4,5)24-14/h13-17H,6-12H2,1-5H3/t13-,14-,15-,16-,17-/m1/s1.
What are the key properties of (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-octylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-octylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 406.54 g/mol, XLogP of 3.12, 8 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-octylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 134929109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).