(1R,2R,5R,7R,11R,13R)-2-ethyl-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione

C22H36O6 — CID 143853564

IUPAC(1R,2R,5R,7R,11R,13R)-2-ethyl-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione
SMILESCC[C@H]1OC(=O)[C@H](C)C[C@H](C)CC(C)C[C@@H](C)C(=O)[C@H](C)C2OC(=O)O[C@@]21C
InChIInChI=1S/C22H36O6/c1-8-17-22(7)19(27-21(25)28-22)16(6)18(23)14(4)10-12(2)9-13(3)11-15(5)20(24)26-17/h12-17,19H,8-11H2,1-7H3/t12?,13-,14-,15-,16+,17-,19?,22-/m1/s1
InChIKeySHEYYIPFLQJPTD-QLPOQIQBSA-N
MW396.52 g/mol
LogP4.54
Rot. Bonds1

About (1R,2R,5R,7R,11R,13R)-2-ethyl-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione

(1R,2R,5R,7R,11R,13R)-2-ethyl-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 143853564) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is (1R,2R,5R,7R,11R,13R)-2-ethyl-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

Compound Name(1R,2R,5R,7R,11R,13R)-2-ethyl-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione
PubChem CID143853564
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name(1R,2R,5R,7R,11R,13R)-2-ethyl-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione
SMILESCC[C@H]1OC(=O)[C@H](C)C[C@H](C)CC(C)C[C@@H](C)C(=O)[C@H](C)C2OC(=O)O[C@@]21C
InChIInChI=1S/C22H36O6/c1-8-17-22(7)19(27-21(25)28-22)16(6)18(23)14(4)10-12(2)9-13(3)11-15(5)20(24)26-17/h12-17,19H,8-11H2,1-7H3/t12?,13-,14-,15-,16+,17-,19?,22-/m1/s1
InChIKeySHEYYIPFLQJPTD-QLPOQIQBSA-N
XLogP4.54
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2R,5R,7R,11R,13R)-2-ethyl-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,7R,11R,13R)-2-ethyl-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
The IUPAC name of (1R,2R,5R,7R,11R,13R)-2-ethyl-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 143853564) is (1R,2R,5R,7R,11R,13R)-2-ethyl-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione.
What is the SMILES notation for (1R,2R,5R,7R,11R,13R)-2-ethyl-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
The canonical SMILES for (1R,2R,5R,7R,11R,13R)-2-ethyl-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione is CC[C@H]1OC(=O)[C@H](C)C[C@H](C)CC(C)C[C@@H](C)C(=O)[C@H](C)C2OC(=O)O[C@@]21C.
What is the InChIKey of (1R,2R,5R,7R,11R,13R)-2-ethyl-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
The InChIKey is SHEYYIPFLQJPTD-QLPOQIQBSA-N. The full InChI is InChI=1S/C22H36O6/c1-8-17-22(7)19(27-21(25)28-22)16(6)18(23)14(4)10-12(2)9-13(3)11-15(5)20(24)26-17/h12-17,19H,8-11H2,1-7H3/t12?,13-,14-,15-,16+,17-,19?,22-/m1/s1.
What are the key properties of (1R,2R,5R,7R,11R,13R)-2-ethyl-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
(1R,2R,5R,7R,11R,13R)-2-ethyl-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 396.52 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,7R,11R,13R)-2-ethyl-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 143853564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).