methyl 3,5a,8-trimethyl-2-oxo-3a,4,5,6,7,8,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-7-carboxylate

C16H24O4 — CID 12922891

IUPACmethyl 3,5a,8-trimethyl-2-oxo-3a,4,5,6,7,8,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-7-carboxylate
SMILESCOC(=O)C1CC2(C)CCC3C(C)C(=O)OC3C2C1C
InChIInChI=1S/C16H24O4/c1-8-11(15(18)19-4)7-16(3)6-5-10-9(2)14(17)20-13(10)12(8)16/h8-13H,5-7H2,1-4H3
InChIKeyWSQJLDJEDQSYQP-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.41
Rot. Bonds1

About methyl 3,5a,8-trimethyl-2-oxo-3a,4,5,6,7,8,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-7-carboxylate

methyl 3,5a,8-trimethyl-2-oxo-3a,4,5,6,7,8,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-7-carboxylate (PubChem CID 12922891) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl 3,5a,8-trimethyl-2-oxo-3a,4,5,6,7,8,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 3,5a,8-trimethyl-2-oxo-3a,4,5,6,7,8,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-7-carboxylate
PubChem CID12922891
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl 3,5a,8-trimethyl-2-oxo-3a,4,5,6,7,8,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-7-carboxylate
SMILESCOC(=O)C1CC2(C)CCC3C(C)C(=O)OC3C2C1C
InChIInChI=1S/C16H24O4/c1-8-11(15(18)19-4)7-16(3)6-5-10-9(2)14(17)20-13(10)12(8)16/h8-13H,5-7H2,1-4H3
InChIKeyWSQJLDJEDQSYQP-UHFFFAOYSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3,5a,8-trimethyl-2-oxo-3a,4,5,6,7,8,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5a,8-trimethyl-2-oxo-3a,4,5,6,7,8,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-7-carboxylate?
The IUPAC name of methyl 3,5a,8-trimethyl-2-oxo-3a,4,5,6,7,8,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-7-carboxylate (CID 12922891) is methyl 3,5a,8-trimethyl-2-oxo-3a,4,5,6,7,8,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-7-carboxylate.
What is the SMILES notation for methyl 3,5a,8-trimethyl-2-oxo-3a,4,5,6,7,8,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-7-carboxylate?
The canonical SMILES for methyl 3,5a,8-trimethyl-2-oxo-3a,4,5,6,7,8,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-7-carboxylate is COC(=O)C1CC2(C)CCC3C(C)C(=O)OC3C2C1C.
What is the InChIKey of methyl 3,5a,8-trimethyl-2-oxo-3a,4,5,6,7,8,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-7-carboxylate?
The InChIKey is WSQJLDJEDQSYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-8-11(15(18)19-4)7-16(3)6-5-10-9(2)14(17)20-13(10)12(8)16/h8-13H,5-7H2,1-4H3.
What are the key properties of methyl 3,5a,8-trimethyl-2-oxo-3a,4,5,6,7,8,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-7-carboxylate?
methyl 3,5a,8-trimethyl-2-oxo-3a,4,5,6,7,8,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-7-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5a,8-trimethyl-2-oxo-3a,4,5,6,7,8,8a,8b-octahydro-3H-cyclopenta[g][1]benzofuran-7-carboxylate is sourced from PubChem (CID 12922891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).