(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

C14H22O7S — CID 134929110

IUPAC(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
SMILESC=CCS(=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/C14H22O7S/c1-6-7-22(15,16)12-10-8(18-13(2,3)20-10)9-11(17-12)21-14(4,5)19-9/h6,8-12H,1,7H2,2-5H3/t8-,9-,10-,11-,12-/m1/s1
InChIKeyMYMNEIZXCCGJJB-LZQZFOIKSA-N
MW334.39 g/mol
LogP0.94
Rot. Bonds3

About (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

(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 (PubChem CID 134929110) has the molecular formula C14H22O7S and a molecular weight of 334.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134929110
Molecular FormulaC14H22O7S
Molecular Weight334.39 g/mol
Exact Mass334.11
IUPAC Name(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
SMILESC=CCS(=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/C14H22O7S/c1-6-7-22(15,16)12-10-8(18-13(2,3)20-10)9-11(17-12)21-14(4,5)19-9/h6,8-12H,1,7H2,2-5H3/t8-,9-,10-,11-,12-/m1/s1
InChIKeyMYMNEIZXCCGJJB-LZQZFOIKSA-N
XLogP0.94
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 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
(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-(prop-2-enylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11759837
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCS(=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-prop-2-enylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is MYMNEIZXCCGJJB-LZQZFOIKSA-N. The full InChI is InChI=1S/C14H22O7S/c1-6-7-22(15,16)12-10-8(18-13(2,3)20-10)9-11(17-12)21-14(4,5)19-9/h6,8-12H,1,7H2,2-5H3/t8-,9-,10-,11-,12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 334.39 g/mol, XLogP of 0.94, 3 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-prop-2-enylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 134929110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).