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

C15H24O7S — CID 11759837

IUPAC(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(prop-2-enylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESC=CCS(=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/C15H24O7S/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/h6,9-13H,1,7-8H2,2-5H3/t9-,10+,11+,12-,13-/m1/s1
InChIKeyKHIGTZPHEIHXOJ-KSSYENDESA-N
MW348.42 g/mol
LogP0.98
Rot. Bonds4

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

(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(prop-2-enylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 11759837) has the molecular formula C15H24O7S and a molecular weight of 348.42 g/mol. Its IUPAC name is (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(prop-2-enylsulfonylmethyl)-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-(prop-2-enylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID11759837
Molecular FormulaC15H24O7S
Molecular Weight348.42 g/mol
Exact Mass348.12
IUPAC Name(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(prop-2-enylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESC=CCS(=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/C15H24O7S/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/h6,9-13H,1,7-8H2,2-5H3/t9-,10+,11+,12-,13-/m1/s1
InChIKeyKHIGTZPHEIHXOJ-KSSYENDESA-N
XLogP0.98
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(prop-2-enylsulfonylmethyl)-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
(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-prop-2-enylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134929110
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-(prop-2-enylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 10519493
(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)-4,4,11,11-tetramethyl-8-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfonylmethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 100922274
(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 (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(prop-2-enylsulfonylmethyl)-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-(prop-2-enylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 11759837) is (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(prop-2-enylsulfonylmethyl)-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-(prop-2-enylsulfonylmethyl)-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-(prop-2-enylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is C=CCS(=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-(prop-2-enylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is KHIGTZPHEIHXOJ-KSSYENDESA-N. The full InChI is InChI=1S/C15H24O7S/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/h6,9-13H,1,7-8H2,2-5H3/t9-,10+,11+,12-,13-/m1/s1.
What are the key properties of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(prop-2-enylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(prop-2-enylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 348.42 g/mol, XLogP of 0.98, 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-(prop-2-enylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 11759837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).