4-[(2R,5aS,9aS)-6,6,9a-trimethyl-4-oxo-1,2,3,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-2-yl]-2H-furan-5-one

C20H26O3 — CID 164619410

IUPAC4-[(2R,5aS,9aS)-6,6,9a-trimethyl-4-oxo-1,2,3,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-2-yl]-2H-furan-5-one
SMILESCC1(C)CCC[C@]2(C)C3=C(C[C@H](C4=CCOC4=O)C3)C(=O)C[C@@H]12
InChIInChI=1S/C20H26O3/c1-19(2)6-4-7-20(3)15-10-12(13-5-8-23-18(13)22)9-14(15)16(21)11-17(19)20/h5,12,17H,4,6-11H2,1-3H3/t12-,17-,20+/m0/s1
InChIKeyHOFGDYNGISNEHI-CYFODOTGSA-N
MW314.43 g/mol
LogP3.98
Rot. Bonds1

About 4-[(2R,5aS,9aS)-6,6,9a-trimethyl-4-oxo-1,2,3,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-2-yl]-2H-furan-5-one

4-[(2R,5aS,9aS)-6,6,9a-trimethyl-4-oxo-1,2,3,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-2-yl]-2H-furan-5-one (PubChem CID 164619410) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-[(2R,5aS,9aS)-6,6,9a-trimethyl-4-oxo-1,2,3,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-2-yl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[(2R,5aS,9aS)-6,6,9a-trimethyl-4-oxo-1,2,3,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-2-yl]-2H-furan-5-one
PubChem CID164619410
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name4-[(2R,5aS,9aS)-6,6,9a-trimethyl-4-oxo-1,2,3,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-2-yl]-2H-furan-5-one
SMILESCC1(C)CCC[C@]2(C)C3=C(C[C@H](C4=CCOC4=O)C3)C(=O)C[C@@H]12
InChIInChI=1S/C20H26O3/c1-19(2)6-4-7-20(3)15-10-12(13-5-8-23-18(13)22)9-14(15)16(21)11-17(19)20/h5,12,17H,4,6-11H2,1-3H3/t12-,17-,20+/m0/s1
InChIKeyHOFGDYNGISNEHI-CYFODOTGSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(2R,5aS,9aS)-6,6,9a-trimethyl-4-oxo-1,2,3,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-2-yl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5aS,9aS)-6,6,9a-trimethyl-4-oxo-1,2,3,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-2-yl]-2H-furan-5-one?
The IUPAC name of 4-[(2R,5aS,9aS)-6,6,9a-trimethyl-4-oxo-1,2,3,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-2-yl]-2H-furan-5-one (CID 164619410) is 4-[(2R,5aS,9aS)-6,6,9a-trimethyl-4-oxo-1,2,3,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-2-yl]-2H-furan-5-one.
What is the SMILES notation for 4-[(2R,5aS,9aS)-6,6,9a-trimethyl-4-oxo-1,2,3,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-2-yl]-2H-furan-5-one?
The canonical SMILES for 4-[(2R,5aS,9aS)-6,6,9a-trimethyl-4-oxo-1,2,3,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-2-yl]-2H-furan-5-one is CC1(C)CCC[C@]2(C)C3=C(C[C@H](C4=CCOC4=O)C3)C(=O)C[C@@H]12.
What is the InChIKey of 4-[(2R,5aS,9aS)-6,6,9a-trimethyl-4-oxo-1,2,3,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-2-yl]-2H-furan-5-one?
The InChIKey is HOFGDYNGISNEHI-CYFODOTGSA-N. The full InChI is InChI=1S/C20H26O3/c1-19(2)6-4-7-20(3)15-10-12(13-5-8-23-18(13)22)9-14(15)16(21)11-17(19)20/h5,12,17H,4,6-11H2,1-3H3/t12-,17-,20+/m0/s1.
What are the key properties of 4-[(2R,5aS,9aS)-6,6,9a-trimethyl-4-oxo-1,2,3,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-2-yl]-2H-furan-5-one?
4-[(2R,5aS,9aS)-6,6,9a-trimethyl-4-oxo-1,2,3,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-2-yl]-2H-furan-5-one has a molecular weight of 314.43 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5aS,9aS)-6,6,9a-trimethyl-4-oxo-1,2,3,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-2-yl]-2H-furan-5-one is sourced from PubChem (CID 164619410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).