(1R,2R,5R,7R,10S,14S,16S)-5,14-diethyl-2,11-dimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione

C22H36O6 — CID 139583904

IUPAC(1R,2R,5R,7R,10S,14S,16S)-5,14-diethyl-2,11-dimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
SMILESCC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)C(C)C(=O)O1
InChIInChI=1S/C22H36O6/c1-5-15-11-17-7-9-20(25-17)14(4)22(24)28-16(6-2)12-18-8-10-19(26-18)13(3)21(23)27-15/h13-20H,5-12H2,1-4H3/t13-,14?,15-,16+,17-,18+,19-,20+/m1/s1
InChIKeyVYGSEJPMQXVTNW-UPOFUFPUSA-N
MW396.52 g/mol
LogP3.79
Rot. Bonds2

About (1R,2R,5R,7R,10S,14S,16S)-5,14-diethyl-2,11-dimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione

(1R,2R,5R,7R,10S,14S,16S)-5,14-diethyl-2,11-dimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione (PubChem CID 139583904) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is (1R,2R,5R,7R,10S,14S,16S)-5,14-diethyl-2,11-dimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione.

Molecular Properties

Compound Name(1R,2R,5R,7R,10S,14S,16S)-5,14-diethyl-2,11-dimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
PubChem CID139583904
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name(1R,2R,5R,7R,10S,14S,16S)-5,14-diethyl-2,11-dimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
SMILESCC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)C(C)C(=O)O1
InChIInChI=1S/C22H36O6/c1-5-15-11-17-7-9-20(25-17)14(4)22(24)28-16(6-2)12-18-8-10-19(26-18)13(3)21(23)27-15/h13-20H,5-12H2,1-4H3/t13-,14?,15-,16+,17-,18+,19-,20+/m1/s1
InChIKeyVYGSEJPMQXVTNW-UPOFUFPUSA-N
XLogP3.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2R,5R,7R,10S,14S,16S)-5,14-diethyl-2,11-dimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione 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,5R,7R,10S,14S,16S)-5,14-diethyl-2,11-dimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione?
The IUPAC name of (1R,2R,5R,7R,10S,14S,16S)-5,14-diethyl-2,11-dimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione (CID 139583904) is (1R,2R,5R,7R,10S,14S,16S)-5,14-diethyl-2,11-dimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione.
What is the SMILES notation for (1R,2R,5R,7R,10S,14S,16S)-5,14-diethyl-2,11-dimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione?
The canonical SMILES for (1R,2R,5R,7R,10S,14S,16S)-5,14-diethyl-2,11-dimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione is CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)C(C)C(=O)O1.
What is the InChIKey of (1R,2R,5R,7R,10S,14S,16S)-5,14-diethyl-2,11-dimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione?
The InChIKey is VYGSEJPMQXVTNW-UPOFUFPUSA-N. The full InChI is InChI=1S/C22H36O6/c1-5-15-11-17-7-9-20(25-17)14(4)22(24)28-16(6-2)12-18-8-10-19(26-18)13(3)21(23)27-15/h13-20H,5-12H2,1-4H3/t13-,14?,15-,16+,17-,18+,19-,20+/m1/s1.
What are the key properties of (1R,2R,5R,7R,10S,14S,16S)-5,14-diethyl-2,11-dimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione?
(1R,2R,5R,7R,10S,14S,16S)-5,14-diethyl-2,11-dimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione has a molecular weight of 396.52 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,7R,10S,14S,16S)-5,14-diethyl-2,11-dimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione is sourced from PubChem (CID 139583904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).