(1R,2R,6R,8S)-4,4-diethyl-8-hydroxy-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one

C12H18O5 — CID 10988448

IUPAC(1R,2R,6R,8S)-4,4-diethyl-8-hydroxy-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
SMILESCCC1(CC)O[C@H]2[C@H]3C[C@@](O)(C[C@H]2O1)C(=O)O3
InChIInChI=1S/C12H18O5/c1-3-12(4-2)16-8-6-11(14)5-7(9(8)17-12)15-10(11)13/h7-9,14H,3-6H2,1-2H3/t7-,8-,9+,11-/m1/s1
InChIKeyBLBATLZXHPGXQK-SDNRWEOFSA-N
MW242.27 g/mol
LogP0.74
Rot. Bonds2

About (1R,2R,6R,8S)-4,4-diethyl-8-hydroxy-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one

(1R,2R,6R,8S)-4,4-diethyl-8-hydroxy-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one (PubChem CID 10988448) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (1R,2R,6R,8S)-4,4-diethyl-8-hydroxy-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one.

Molecular Properties

Compound Name(1R,2R,6R,8S)-4,4-diethyl-8-hydroxy-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
PubChem CID10988448
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(1R,2R,6R,8S)-4,4-diethyl-8-hydroxy-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
SMILESCCC1(CC)O[C@H]2[C@H]3C[C@@](O)(C[C@H]2O1)C(=O)O3
InChIInChI=1S/C12H18O5/c1-3-12(4-2)16-8-6-11(14)5-7(9(8)17-12)15-10(11)13/h7-9,14H,3-6H2,1-2H3/t7-,8-,9+,11-/m1/s1
InChIKeyBLBATLZXHPGXQK-SDNRWEOFSA-N
XLogP0.74
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2R,6R,8S)-4,4-diethyl-8-hydroxy-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8S)-4,4-diethyl-8-hydroxy-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one?
The IUPAC name of (1R,2R,6R,8S)-4,4-diethyl-8-hydroxy-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one (CID 10988448) is (1R,2R,6R,8S)-4,4-diethyl-8-hydroxy-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one.
What is the SMILES notation for (1R,2R,6R,8S)-4,4-diethyl-8-hydroxy-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one?
The canonical SMILES for (1R,2R,6R,8S)-4,4-diethyl-8-hydroxy-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one is CCC1(CC)O[C@H]2[C@H]3C[C@@](O)(C[C@H]2O1)C(=O)O3.
What is the InChIKey of (1R,2R,6R,8S)-4,4-diethyl-8-hydroxy-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one?
The InChIKey is BLBATLZXHPGXQK-SDNRWEOFSA-N. The full InChI is InChI=1S/C12H18O5/c1-3-12(4-2)16-8-6-11(14)5-7(9(8)17-12)15-10(11)13/h7-9,14H,3-6H2,1-2H3/t7-,8-,9+,11-/m1/s1.
What are the key properties of (1R,2R,6R,8S)-4,4-diethyl-8-hydroxy-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one?
(1R,2R,6R,8S)-4,4-diethyl-8-hydroxy-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one has a molecular weight of 242.27 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8S)-4,4-diethyl-8-hydroxy-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one is sourced from PubChem (CID 10988448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).