6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,18-dien-17-one

C25H36O3 — CID 3267679

IUPAC6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,18-dien-17-one
SMILESCCOC1CC2CC3C4CCC5=CC(=O)CCC5(C)C4CCC3(C)C2=C(C)O1
InChIInChI=1S/C25H36O3/c1-5-27-22-13-16-12-21-19-7-6-17-14-18(26)8-10-24(17,3)20(19)9-11-25(21,4)23(16)15(2)28-22/h14,16,19-22H,5-13H2,1-4H3
InChIKeyARJPPIIZDXIWHR-UHFFFAOYSA-N
MW384.56 g/mol
LogP5.80
Rot. Bonds2

About 6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,18-dien-17-one

6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,18-dien-17-one (PubChem CID 3267679) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is 6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,18-dien-17-one.

Molecular Properties

Compound Name6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,18-dien-17-one
PubChem CID3267679
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,18-dien-17-one
SMILESCCOC1CC2CC3C4CCC5=CC(=O)CCC5(C)C4CCC3(C)C2=C(C)O1
InChIInChI=1S/C25H36O3/c1-5-27-22-13-16-12-21-19-7-6-17-14-18(26)8-10-24(17,3)20(19)9-11-25(21,4)23(16)15(2)28-22/h14,16,19-22H,5-13H2,1-4H3
InChIKeyARJPPIIZDXIWHR-UHFFFAOYSA-N
XLogP5.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,18-dien-17-one?
The IUPAC name of 6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,18-dien-17-one (CID 3267679) is 6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,18-dien-17-one.
What is the SMILES notation for 6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,18-dien-17-one?
The canonical SMILES for 6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,18-dien-17-one is CCOC1CC2CC3C4CCC5=CC(=O)CCC5(C)C4CCC3(C)C2=C(C)O1.
What is the InChIKey of 6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,18-dien-17-one?
The InChIKey is ARJPPIIZDXIWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O3/c1-5-27-22-13-16-12-21-19-7-6-17-14-18(26)8-10-24(17,3)20(19)9-11-25(21,4)23(16)15(2)28-22/h14,16,19-22H,5-13H2,1-4H3.
What are the key properties of 6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,18-dien-17-one?
6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,18-dien-17-one has a molecular weight of 384.56 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,18-dien-17-one is sourced from PubChem (CID 3267679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).