(1S,2S,6S,7S,9S)-7-ethyl-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane

C14H24O4 — CID 59269552

IUPAC(1S,2S,6S,7S,9S)-7-ethyl-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane
SMILESCC[C@H]1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H24O4/c1-6-8-7-9-11(17-13(2,3)15-9)12-10(8)16-14(4,5)18-12/h8-12H,6-7H2,1-5H3/t8-,9-,10-,11-,12-/m0/s1
InChIKeyNCYIFJGZMCHLSX-HTFCKZLJSA-N
MW256.34 g/mol
LogP2.46
Rot. Bonds1

About (1S,2S,6S,7S,9S)-7-ethyl-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane

(1S,2S,6S,7S,9S)-7-ethyl-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 59269552) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (1S,2S,6S,7S,9S)-7-ethyl-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2S,6S,7S,9S)-7-ethyl-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane
PubChem CID59269552
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(1S,2S,6S,7S,9S)-7-ethyl-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane
SMILESCC[C@H]1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H24O4/c1-6-8-7-9-11(17-13(2,3)15-9)12-10(8)16-14(4,5)18-12/h8-12H,6-7H2,1-5H3/t8-,9-,10-,11-,12-/m0/s1
InChIKeyNCYIFJGZMCHLSX-HTFCKZLJSA-N
XLogP2.46
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2S,6S,7S,9S)-7-ethyl-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S,9S)-7-ethyl-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2S,6S,7S,9S)-7-ethyl-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane (CID 59269552) is (1S,2S,6S,7S,9S)-7-ethyl-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2S,6S,7S,9S)-7-ethyl-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2S,6S,7S,9S)-7-ethyl-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane is CC[C@H]1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2S,6S,7S,9S)-7-ethyl-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is NCYIFJGZMCHLSX-HTFCKZLJSA-N. The full InChI is InChI=1S/C14H24O4/c1-6-8-7-9-11(17-13(2,3)15-9)12-10(8)16-14(4,5)18-12/h8-12H,6-7H2,1-5H3/t8-,9-,10-,11-,12-/m0/s1.
What are the key properties of (1S,2S,6S,7S,9S)-7-ethyl-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane?
(1S,2S,6S,7S,9S)-7-ethyl-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 256.34 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S,9S)-7-ethyl-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 59269552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).