9a-ethoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one

C17H24O3 — CID 162893846

IUPAC9a-ethoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCCOC12C=C3CCCC(C)C3(C)CC1=C(C)C(=O)O2
InChIInChI=1S/C17H24O3/c1-5-19-17-9-13-8-6-7-11(2)16(13,4)10-14(17)12(3)15(18)20-17/h9,11H,5-8,10H2,1-4H3
InChIKeyLIEVLNKZUPQLPX-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.75
Rot. Bonds2

About 9a-ethoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one

9a-ethoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one (PubChem CID 162893846) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 9a-ethoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name9a-ethoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID162893846
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name9a-ethoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCCOC12C=C3CCCC(C)C3(C)CC1=C(C)C(=O)O2
InChIInChI=1S/C17H24O3/c1-5-19-17-9-13-8-6-7-11(2)16(13,4)10-14(17)12(3)15(18)20-17/h9,11H,5-8,10H2,1-4H3
InChIKeyLIEVLNKZUPQLPX-UHFFFAOYSA-N
XLogP3.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9a-ethoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The IUPAC name of 9a-ethoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one (CID 162893846) is 9a-ethoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for 9a-ethoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for 9a-ethoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one is CCOC12C=C3CCCC(C)C3(C)CC1=C(C)C(=O)O2.
What is the InChIKey of 9a-ethoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The InChIKey is LIEVLNKZUPQLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-5-19-17-9-13-8-6-7-11(2)16(13,4)10-14(17)12(3)15(18)20-17/h9,11H,5-8,10H2,1-4H3.
What are the key properties of 9a-ethoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
9a-ethoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one has a molecular weight of 276.38 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-ethoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 162893846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).