14-ethyl-4,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,10-trione

C21H36O7 — CID 163020255

IUPAC14-ethyl-4,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,10-trione
SMILESCCC1OC(=O)C(C)C(O)C(C)C(=O)C(C)(O)CC(C)C(=O)C(C)C(O)C1C
InChIInChI=1S/C21H36O7/c1-8-15-11(3)17(23)12(4)16(22)10(2)9-21(7,27)19(25)13(5)18(24)14(6)20(26)28-15/h10-15,17-18,23-24,27H,8-9H2,1-7H3
InChIKeyOILSRFUSUUOMNU-UHFFFAOYSA-N
MW400.51 g/mol
LogP1.50
Rot. Bonds1

About 14-ethyl-4,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,10-trione

14-ethyl-4,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,10-trione (PubChem CID 163020255) has the molecular formula C21H36O7 and a molecular weight of 400.51 g/mol. Its IUPAC name is 14-ethyl-4,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,10-trione.

Molecular Properties

Compound Name14-ethyl-4,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,10-trione
PubChem CID163020255
Molecular FormulaC21H36O7
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Name14-ethyl-4,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,10-trione
SMILESCCC1OC(=O)C(C)C(O)C(C)C(=O)C(C)(O)CC(C)C(=O)C(C)C(O)C1C
InChIInChI=1S/C21H36O7/c1-8-15-11(3)17(23)12(4)16(22)10(2)9-21(7,27)19(25)13(5)18(24)14(6)20(26)28-15/h10-15,17-18,23-24,27H,8-9H2,1-7H3
InChIKeyOILSRFUSUUOMNU-UHFFFAOYSA-N
XLogP1.50
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 14-ethyl-4,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,10-trione?
The IUPAC name of 14-ethyl-4,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,10-trione (CID 163020255) is 14-ethyl-4,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,10-trione.
What is the SMILES notation for 14-ethyl-4,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,10-trione?
The canonical SMILES for 14-ethyl-4,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,10-trione is CCC1OC(=O)C(C)C(O)C(C)C(=O)C(C)(O)CC(C)C(=O)C(C)C(O)C1C.
What is the InChIKey of 14-ethyl-4,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,10-trione?
The InChIKey is OILSRFUSUUOMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O7/c1-8-15-11(3)17(23)12(4)16(22)10(2)9-21(7,27)19(25)13(5)18(24)14(6)20(26)28-15/h10-15,17-18,23-24,27H,8-9H2,1-7H3.
What are the key properties of 14-ethyl-4,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,10-trione?
14-ethyl-4,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,10-trione has a molecular weight of 400.51 g/mol, XLogP of 1.50, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-ethyl-4,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,6,10-trione is sourced from PubChem (CID 163020255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).