(1S,2S,6S,8R,9R)-4,4,9-trimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one

C11H16O4 — CID 121402916

IUPAC(1S,2S,6S,8R,9R)-4,4,9-trimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one
SMILESC[C@H]1C(=O)O[C@H]2[C@@H]1C[C@@H]1OC(C)(C)O[C@H]21
InChIInChI=1S/C11H16O4/c1-5-6-4-7-9(8(6)13-10(5)12)15-11(2,3)14-7/h5-9H,4H2,1-3H3/t5-,6-,7+,8+,9+/m1/s1
InChIKeyKECQEQQLKKMLKC-DFTQBPQZSA-N
MW212.24 g/mol
LogP1.09
Rot. Bonds

About (1S,2S,6S,8R,9R)-4,4,9-trimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one

(1S,2S,6S,8R,9R)-4,4,9-trimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one (PubChem CID 121402916) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (1S,2S,6S,8R,9R)-4,4,9-trimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one.

Molecular Properties

Compound Name(1S,2S,6S,8R,9R)-4,4,9-trimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one
PubChem CID121402916
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(1S,2S,6S,8R,9R)-4,4,9-trimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one
SMILESC[C@H]1C(=O)O[C@H]2[C@@H]1C[C@@H]1OC(C)(C)O[C@H]21
InChIInChI=1S/C11H16O4/c1-5-6-4-7-9(8(6)13-10(5)12)15-11(2,3)14-7/h5-9H,4H2,1-3H3/t5-,6-,7+,8+,9+/m1/s1
InChIKeyKECQEQQLKKMLKC-DFTQBPQZSA-N
XLogP1.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,8R,9R)-4,4,9-trimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one?
The IUPAC name of (1S,2S,6S,8R,9R)-4,4,9-trimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one (CID 121402916) is (1S,2S,6S,8R,9R)-4,4,9-trimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one.
What is the SMILES notation for (1S,2S,6S,8R,9R)-4,4,9-trimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one?
The canonical SMILES for (1S,2S,6S,8R,9R)-4,4,9-trimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one is C[C@H]1C(=O)O[C@H]2[C@@H]1C[C@@H]1OC(C)(C)O[C@H]21.
What is the InChIKey of (1S,2S,6S,8R,9R)-4,4,9-trimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one?
The InChIKey is KECQEQQLKKMLKC-DFTQBPQZSA-N. The full InChI is InChI=1S/C11H16O4/c1-5-6-4-7-9(8(6)13-10(5)12)15-11(2,3)14-7/h5-9H,4H2,1-3H3/t5-,6-,7+,8+,9+/m1/s1.
What are the key properties of (1S,2S,6S,8R,9R)-4,4,9-trimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one?
(1S,2S,6S,8R,9R)-4,4,9-trimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one has a molecular weight of 212.24 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,8R,9R)-4,4,9-trimethyl-3,5,11-trioxatricyclo[6.3.0.02,6]undecan-10-one is sourced from PubChem (CID 121402916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).