12-ethyl-3,5,6,11,15,16-hexamethyl-2,8,10,13,18-pentaoxapentacyclo[15.1.0.01,3.07,9.09,11]octadecan-14-one

C21H32O6 — CID 90320394

IUPAC12-ethyl-3,5,6,11,15,16-hexamethyl-2,8,10,13,18-pentaoxapentacyclo[15.1.0.01,3.07,9.09,11]octadecan-14-one
SMILESCCC1OC(=O)C(C)C(C)C2OC23OC3(C)CC(C)C(C)C2OC23OC13C
InChIInChI=1S/C21H32O6/c1-8-14-19(7)21(27-19)15(25-21)11(3)10(2)9-18(6)20(26-18)16(24-20)12(4)13(5)17(22)23-14/h10-16H,8-9H2,1-7H3
InChIKeyXKZLHNKXNUWQNZ-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.02
Rot. Bonds1

About 12-ethyl-3,5,6,11,15,16-hexamethyl-2,8,10,13,18-pentaoxapentacyclo[15.1.0.01,3.07,9.09,11]octadecan-14-one

12-ethyl-3,5,6,11,15,16-hexamethyl-2,8,10,13,18-pentaoxapentacyclo[15.1.0.01,3.07,9.09,11]octadecan-14-one (PubChem CID 90320394) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 12-ethyl-3,5,6,11,15,16-hexamethyl-2,8,10,13,18-pentaoxapentacyclo[15.1.0.01,3.07,9.09,11]octadecan-14-one.

Molecular Properties

Compound Name12-ethyl-3,5,6,11,15,16-hexamethyl-2,8,10,13,18-pentaoxapentacyclo[15.1.0.01,3.07,9.09,11]octadecan-14-one
PubChem CID90320394
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name12-ethyl-3,5,6,11,15,16-hexamethyl-2,8,10,13,18-pentaoxapentacyclo[15.1.0.01,3.07,9.09,11]octadecan-14-one
SMILESCCC1OC(=O)C(C)C(C)C2OC23OC3(C)CC(C)C(C)C2OC23OC13C
InChIInChI=1S/C21H32O6/c1-8-14-19(7)21(27-19)15(25-21)11(3)10(2)9-18(6)20(26-18)16(24-20)12(4)13(5)17(22)23-14/h10-16H,8-9H2,1-7H3
InChIKeyXKZLHNKXNUWQNZ-UHFFFAOYSA-N
XLogP3.02
TPSA76.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 12-ethyl-3,5,6,11,15,16-hexamethyl-2,8,10,13,18-pentaoxapentacyclo[15.1.0.01,3.07,9.09,11]octadecan-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-3,5,6,11,15,16-hexamethyl-2,8,10,13,18-pentaoxapentacyclo[15.1.0.01,3.07,9.09,11]octadecan-14-one?
The IUPAC name of 12-ethyl-3,5,6,11,15,16-hexamethyl-2,8,10,13,18-pentaoxapentacyclo[15.1.0.01,3.07,9.09,11]octadecan-14-one (CID 90320394) is 12-ethyl-3,5,6,11,15,16-hexamethyl-2,8,10,13,18-pentaoxapentacyclo[15.1.0.01,3.07,9.09,11]octadecan-14-one.
What is the SMILES notation for 12-ethyl-3,5,6,11,15,16-hexamethyl-2,8,10,13,18-pentaoxapentacyclo[15.1.0.01,3.07,9.09,11]octadecan-14-one?
The canonical SMILES for 12-ethyl-3,5,6,11,15,16-hexamethyl-2,8,10,13,18-pentaoxapentacyclo[15.1.0.01,3.07,9.09,11]octadecan-14-one is CCC1OC(=O)C(C)C(C)C2OC23OC3(C)CC(C)C(C)C2OC23OC13C.
What is the InChIKey of 12-ethyl-3,5,6,11,15,16-hexamethyl-2,8,10,13,18-pentaoxapentacyclo[15.1.0.01,3.07,9.09,11]octadecan-14-one?
The InChIKey is XKZLHNKXNUWQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-8-14-19(7)21(27-19)15(25-21)11(3)10(2)9-18(6)20(26-18)16(24-20)12(4)13(5)17(22)23-14/h10-16H,8-9H2,1-7H3.
What are the key properties of 12-ethyl-3,5,6,11,15,16-hexamethyl-2,8,10,13,18-pentaoxapentacyclo[15.1.0.01,3.07,9.09,11]octadecan-14-one?
12-ethyl-3,5,6,11,15,16-hexamethyl-2,8,10,13,18-pentaoxapentacyclo[15.1.0.01,3.07,9.09,11]octadecan-14-one has a molecular weight of 380.48 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-3,5,6,11,15,16-hexamethyl-2,8,10,13,18-pentaoxapentacyclo[15.1.0.01,3.07,9.09,11]octadecan-14-one is sourced from PubChem (CID 90320394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).