(1S,2S,6S,7S,10R)-2,4,4,7,10-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-8-one

C13H20O4 — CID 11053768

IUPAC(1S,2S,6S,7S,10R)-2,4,4,7,10-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-8-one
SMILESC[C@@H]1CC(=O)[C@@]2(C)O[C@@H]1[C@]1(C)OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H20O4/c1-7-6-8(14)12(4)10-13(5,9(7)15-12)17-11(2,3)16-10/h7,9-10H,6H2,1-5H3/t7-,9+,10-,12-,13+/m1/s1
InChIKeyIGTBNYHTUUTVIV-QDQFZDOBSA-N
MW240.30 g/mol
LogP1.66
Rot. Bonds

About (1S,2S,6S,7S,10R)-2,4,4,7,10-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-8-one

(1S,2S,6S,7S,10R)-2,4,4,7,10-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-8-one (PubChem CID 11053768) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (1S,2S,6S,7S,10R)-2,4,4,7,10-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-8-one.

Molecular Properties

Compound Name(1S,2S,6S,7S,10R)-2,4,4,7,10-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-8-one
PubChem CID11053768
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(1S,2S,6S,7S,10R)-2,4,4,7,10-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-8-one
SMILESC[C@@H]1CC(=O)[C@@]2(C)O[C@@H]1[C@]1(C)OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H20O4/c1-7-6-8(14)12(4)10-13(5,9(7)15-12)17-11(2,3)16-10/h7,9-10H,6H2,1-5H3/t7-,9+,10-,12-,13+/m1/s1
InChIKeyIGTBNYHTUUTVIV-QDQFZDOBSA-N
XLogP1.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2S,6S,7S,10R)-2,4,4,7,10-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S,10R)-2,4,4,7,10-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-8-one?
The IUPAC name of (1S,2S,6S,7S,10R)-2,4,4,7,10-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-8-one (CID 11053768) is (1S,2S,6S,7S,10R)-2,4,4,7,10-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-8-one.
What is the SMILES notation for (1S,2S,6S,7S,10R)-2,4,4,7,10-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-8-one?
The canonical SMILES for (1S,2S,6S,7S,10R)-2,4,4,7,10-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-8-one is C[C@@H]1CC(=O)[C@@]2(C)O[C@@H]1[C@]1(C)OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2S,6S,7S,10R)-2,4,4,7,10-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-8-one?
The InChIKey is IGTBNYHTUUTVIV-QDQFZDOBSA-N. The full InChI is InChI=1S/C13H20O4/c1-7-6-8(14)12(4)10-13(5,9(7)15-12)17-11(2,3)16-10/h7,9-10H,6H2,1-5H3/t7-,9+,10-,12-,13+/m1/s1.
What are the key properties of (1S,2S,6S,7S,10R)-2,4,4,7,10-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-8-one?
(1S,2S,6S,7S,10R)-2,4,4,7,10-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-8-one has a molecular weight of 240.30 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S,10R)-2,4,4,7,10-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-8-one is sourced from PubChem (CID 11053768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).