[(1R,5aS,9aS)-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate

C17H24O4 — CID 10613596

IUPAC[(1R,5aS,9aS)-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate
SMILESCC(=O)O[C@@H]1OC(=O)C2=C1[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C17H24O4/c1-10(18)20-15-13-11(14(19)21-15)6-7-12-16(2,3)8-5-9-17(12,13)4/h12,15H,5-9H2,1-4H3/t12-,15+,17-/m0/s1
InChIKeyYPCAJBFKJXGFFT-MJEQTWJJSA-N
MW292.38 g/mol
LogP3.36
Rot. Bonds1

About [(1R,5aS,9aS)-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate

[(1R,5aS,9aS)-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate (PubChem CID 10613596) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(1R,5aS,9aS)-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5aS,9aS)-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate
PubChem CID10613596
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(1R,5aS,9aS)-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate
SMILESCC(=O)O[C@@H]1OC(=O)C2=C1[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C17H24O4/c1-10(18)20-15-13-11(14(19)21-15)6-7-12-16(2,3)8-5-9-17(12,13)4/h12,15H,5-9H2,1-4H3/t12-,15+,17-/m0/s1
InChIKeyYPCAJBFKJXGFFT-MJEQTWJJSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,5aS,9aS)-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5aS,9aS)-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate?
The IUPAC name of [(1R,5aS,9aS)-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate (CID 10613596) is [(1R,5aS,9aS)-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate.
What is the SMILES notation for [(1R,5aS,9aS)-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate?
The canonical SMILES for [(1R,5aS,9aS)-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate is CC(=O)O[C@@H]1OC(=O)C2=C1[C@@]1(C)CCCC(C)(C)[C@@H]1CC2.
What is the InChIKey of [(1R,5aS,9aS)-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate?
The InChIKey is YPCAJBFKJXGFFT-MJEQTWJJSA-N. The full InChI is InChI=1S/C17H24O4/c1-10(18)20-15-13-11(14(19)21-15)6-7-12-16(2,3)8-5-9-17(12,13)4/h12,15H,5-9H2,1-4H3/t12-,15+,17-/m0/s1.
What are the key properties of [(1R,5aS,9aS)-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate?
[(1R,5aS,9aS)-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate has a molecular weight of 292.38 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5aS,9aS)-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate is sourced from PubChem (CID 10613596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).