(1S,3R,7R,9R,10S,11S)-10,11-dimethyl-2,4,8-trioxatricyclo[5.3.1.03,9]undecan-5-one

C10H14O4 — CID 146396745

IUPAC(1S,3R,7R,9R,10S,11S)-10,11-dimethyl-2,4,8-trioxatricyclo[5.3.1.03,9]undecan-5-one
SMILESC[C@@H]1[C@@H]2O[C@@H]3OC(=O)C[C@H]1O[C@@H]3[C@H]2C
InChIInChI=1S/C10H14O4/c1-4-6-3-7(11)13-10-9(12-6)5(2)8(4)14-10/h4-6,8-10H,3H2,1-2H3/t4-,5-,6+,8-,9+,10-/m0/s1
InChIKeyKKUPIQIIROLAPT-GMDSZBONSA-N
MW198.22 g/mol
LogP0.70
Rot. Bonds

About (1S,3R,7R,9R,10S,11S)-10,11-dimethyl-2,4,8-trioxatricyclo[5.3.1.03,9]undecan-5-one

(1S,3R,7R,9R,10S,11S)-10,11-dimethyl-2,4,8-trioxatricyclo[5.3.1.03,9]undecan-5-one (PubChem CID 146396745) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1S,3R,7R,9R,10S,11S)-10,11-dimethyl-2,4,8-trioxatricyclo[5.3.1.03,9]undecan-5-one.

Molecular Properties

Compound Name(1S,3R,7R,9R,10S,11S)-10,11-dimethyl-2,4,8-trioxatricyclo[5.3.1.03,9]undecan-5-one
PubChem CID146396745
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1S,3R,7R,9R,10S,11S)-10,11-dimethyl-2,4,8-trioxatricyclo[5.3.1.03,9]undecan-5-one
SMILESC[C@@H]1[C@@H]2O[C@@H]3OC(=O)C[C@H]1O[C@@H]3[C@H]2C
InChIInChI=1S/C10H14O4/c1-4-6-3-7(11)13-10-9(12-6)5(2)8(4)14-10/h4-6,8-10H,3H2,1-2H3/t4-,5-,6+,8-,9+,10-/m0/s1
InChIKeyKKUPIQIIROLAPT-GMDSZBONSA-N
XLogP0.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,9R,10S,11S)-10,11-dimethyl-2,4,8-trioxatricyclo[5.3.1.03,9]undecan-5-one?
The IUPAC name of (1S,3R,7R,9R,10S,11S)-10,11-dimethyl-2,4,8-trioxatricyclo[5.3.1.03,9]undecan-5-one (CID 146396745) is (1S,3R,7R,9R,10S,11S)-10,11-dimethyl-2,4,8-trioxatricyclo[5.3.1.03,9]undecan-5-one.
What is the SMILES notation for (1S,3R,7R,9R,10S,11S)-10,11-dimethyl-2,4,8-trioxatricyclo[5.3.1.03,9]undecan-5-one?
The canonical SMILES for (1S,3R,7R,9R,10S,11S)-10,11-dimethyl-2,4,8-trioxatricyclo[5.3.1.03,9]undecan-5-one is C[C@@H]1[C@@H]2O[C@@H]3OC(=O)C[C@H]1O[C@@H]3[C@H]2C.
What is the InChIKey of (1S,3R,7R,9R,10S,11S)-10,11-dimethyl-2,4,8-trioxatricyclo[5.3.1.03,9]undecan-5-one?
The InChIKey is KKUPIQIIROLAPT-GMDSZBONSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-6-3-7(11)13-10-9(12-6)5(2)8(4)14-10/h4-6,8-10H,3H2,1-2H3/t4-,5-,6+,8-,9+,10-/m0/s1.
What are the key properties of (1S,3R,7R,9R,10S,11S)-10,11-dimethyl-2,4,8-trioxatricyclo[5.3.1.03,9]undecan-5-one?
(1S,3R,7R,9R,10S,11S)-10,11-dimethyl-2,4,8-trioxatricyclo[5.3.1.03,9]undecan-5-one has a molecular weight of 198.22 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,9R,10S,11S)-10,11-dimethyl-2,4,8-trioxatricyclo[5.3.1.03,9]undecan-5-one is sourced from PubChem (CID 146396745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).