(1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-(2-methylbutan-2-yl)-3,5,11-trioxatricyclo[5.3.1.02,6]undecane

C17H30O3 — CID 71021323

IUPAC(1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-(2-methylbutan-2-yl)-3,5,11-trioxatricyclo[5.3.1.02,6]undecane
SMILESCCC(C)(C)C1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H30O3/c1-8-14(2,3)11-9-16(6)12-13(17(7,10-11)20-16)19-15(4,5)18-12/h11-13H,8-10H2,1-7H3/t11?,12-,13+,16+,17-
InChIKeyCPLDWUUCQDACAD-KYQOMENCSA-N
MW282.42 g/mol
LogP3.90
Rot. Bonds2

About (1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-(2-methylbutan-2-yl)-3,5,11-trioxatricyclo[5.3.1.02,6]undecane

(1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-(2-methylbutan-2-yl)-3,5,11-trioxatricyclo[5.3.1.02,6]undecane (PubChem CID 71021323) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-(2-methylbutan-2-yl)-3,5,11-trioxatricyclo[5.3.1.02,6]undecane.

Molecular Properties

Compound Name(1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-(2-methylbutan-2-yl)-3,5,11-trioxatricyclo[5.3.1.02,6]undecane
PubChem CID71021323
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-(2-methylbutan-2-yl)-3,5,11-trioxatricyclo[5.3.1.02,6]undecane
SMILESCCC(C)(C)C1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H30O3/c1-8-14(2,3)11-9-16(6)12-13(17(7,10-11)20-16)19-15(4,5)18-12/h11-13H,8-10H2,1-7H3/t11?,12-,13+,16+,17-
InChIKeyCPLDWUUCQDACAD-KYQOMENCSA-N
XLogP3.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-(2-methylbutan-2-yl)-3,5,11-trioxatricyclo[5.3.1.02,6]undecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-(2-methylbutan-2-yl)-3,5,11-trioxatricyclo[5.3.1.02,6]undecane?
The IUPAC name of (1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-(2-methylbutan-2-yl)-3,5,11-trioxatricyclo[5.3.1.02,6]undecane (CID 71021323) is (1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-(2-methylbutan-2-yl)-3,5,11-trioxatricyclo[5.3.1.02,6]undecane.
What is the SMILES notation for (1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-(2-methylbutan-2-yl)-3,5,11-trioxatricyclo[5.3.1.02,6]undecane?
The canonical SMILES for (1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-(2-methylbutan-2-yl)-3,5,11-trioxatricyclo[5.3.1.02,6]undecane is CCC(C)(C)C1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-(2-methylbutan-2-yl)-3,5,11-trioxatricyclo[5.3.1.02,6]undecane?
The InChIKey is CPLDWUUCQDACAD-KYQOMENCSA-N. The full InChI is InChI=1S/C17H30O3/c1-8-14(2,3)11-9-16(6)12-13(17(7,10-11)20-16)19-15(4,5)18-12/h11-13H,8-10H2,1-7H3/t11?,12-,13+,16+,17-.
What are the key properties of (1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-(2-methylbutan-2-yl)-3,5,11-trioxatricyclo[5.3.1.02,6]undecane?
(1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-(2-methylbutan-2-yl)-3,5,11-trioxatricyclo[5.3.1.02,6]undecane has a molecular weight of 282.42 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-(2-methylbutan-2-yl)-3,5,11-trioxatricyclo[5.3.1.02,6]undecane is sourced from PubChem (CID 71021323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).