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

C15H26O3 — CID 71019374

IUPAC(1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-propan-2-yl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane
SMILESCC(C)C1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C15H26O3/c1-9(2)10-7-14(5)11-12(15(6,8-10)18-14)17-13(3,4)16-11/h9-12H,7-8H2,1-6H3/t10?,11-,12+,14+,15-
InChIKeyWRYDQYOFXFPKAY-SRJRYOLQSA-N
MW254.37 g/mol
LogP3.12
Rot. Bonds1

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

(1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-propan-2-yl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane (PubChem CID 71019374) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-propan-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-propan-2-yl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane
PubChem CID71019374
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-propan-2-yl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane
SMILESCC(C)C1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C15H26O3/c1-9(2)10-7-14(5)11-12(15(6,8-10)18-14)17-13(3,4)16-11/h9-12H,7-8H2,1-6H3/t10?,11-,12+,14+,15-
InChIKeyWRYDQYOFXFPKAY-SRJRYOLQSA-N
XLogP3.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-propan-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-propan-2-yl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane (CID 71019374) is (1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-propan-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-propan-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-propan-2-yl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane is CC(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-propan-2-yl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane?
The InChIKey is WRYDQYOFXFPKAY-SRJRYOLQSA-N. The full InChI is InChI=1S/C15H26O3/c1-9(2)10-7-14(5)11-12(15(6,8-10)18-14)17-13(3,4)16-11/h9-12H,7-8H2,1-6H3/t10?,11-,12+,14+,15-.
What are the key properties of (1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-propan-2-yl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane?
(1S,2R,6S,7R)-1,4,4,7-tetramethyl-9-propan-2-yl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane has a molecular weight of 254.37 g/mol, XLogP of 3.12, 1 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-propan-2-yl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane is sourced from PubChem (CID 71019374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).