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

C16H28O3 — CID 71021211

IUPAC(1R,2S,6R,7S)-9-tert-butyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@]1(C)CC(C(C)(C)C)C[C@]2(C)O1
InChIInChI=1S/C16H28O3/c1-13(2,3)10-8-15(6)11-12(16(7,9-10)19-15)18-14(4,5)17-11/h10-12H,8-9H2,1-7H3/t10?,11-,12+,15+,16-
InChIKeyXIACDQQPVBIUCX-KIHTWRGISA-N
MW268.40 g/mol
LogP3.51
Rot. Bonds

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

(1R,2S,6R,7S)-9-tert-butyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane (PubChem CID 71021211) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (1R,2S,6R,7S)-9-tert-butyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane.

Molecular Properties

Compound Name(1R,2S,6R,7S)-9-tert-butyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane
PubChem CID71021211
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(1R,2S,6R,7S)-9-tert-butyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@]1(C)CC(C(C)(C)C)C[C@]2(C)O1
InChIInChI=1S/C16H28O3/c1-13(2,3)10-8-15(6)11-12(16(7,9-10)19-15)18-14(4,5)17-11/h10-12H,8-9H2,1-7H3/t10?,11-,12+,15+,16-
InChIKeyXIACDQQPVBIUCX-KIHTWRGISA-N
XLogP3.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-9-tert-butyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane?
The IUPAC name of (1R,2S,6R,7S)-9-tert-butyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane (CID 71021211) is (1R,2S,6R,7S)-9-tert-butyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane.
What is the SMILES notation for (1R,2S,6R,7S)-9-tert-butyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane?
The canonical SMILES for (1R,2S,6R,7S)-9-tert-butyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane is CC1(C)O[C@@H]2[C@H](O1)[C@@]1(C)CC(C(C)(C)C)C[C@]2(C)O1.
What is the InChIKey of (1R,2S,6R,7S)-9-tert-butyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane?
The InChIKey is XIACDQQPVBIUCX-KIHTWRGISA-N. The full InChI is InChI=1S/C16H28O3/c1-13(2,3)10-8-15(6)11-12(16(7,9-10)19-15)18-14(4,5)17-11/h10-12H,8-9H2,1-7H3/t10?,11-,12+,15+,16-.
What are the key properties of (1R,2S,6R,7S)-9-tert-butyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane?
(1R,2S,6R,7S)-9-tert-butyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane has a molecular weight of 268.40 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-9-tert-butyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecane is sourced from PubChem (CID 71021211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).