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

C20H28O2 — CID 164610931

IUPAC4-[(2R,5aS,9aS,9bS)-6,6,9a-trimethyl-2,3,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-yl]-2H-furan-5-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3C[C@@H](C4=CCOC4=O)CC3=CC[C@@H]12
InChIInChI=1S/C20H28O2/c1-19(2)8-4-9-20(3)16-12-14(15-7-10-22-18(15)21)11-13(16)5-6-17(19)20/h5,7,14,16-17H,4,6,8-12H2,1-3H3/t14-,16-,17-,20+/m0/s1
InChIKeyYUEXBYMIQXTYJU-JWWIWJDOSA-N
MW300.44 g/mol
LogP4.66
Rot. Bonds1

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

4-[(2R,5aS,9aS,9bS)-6,6,9a-trimethyl-2,3,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-yl]-2H-furan-5-one (PubChem CID 164610931) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 4-[(2R,5aS,9aS,9bS)-6,6,9a-trimethyl-2,3,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-yl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[(2R,5aS,9aS,9bS)-6,6,9a-trimethyl-2,3,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-yl]-2H-furan-5-one
PubChem CID164610931
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name4-[(2R,5aS,9aS,9bS)-6,6,9a-trimethyl-2,3,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-yl]-2H-furan-5-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3C[C@@H](C4=CCOC4=O)CC3=CC[C@@H]12
InChIInChI=1S/C20H28O2/c1-19(2)8-4-9-20(3)16-12-14(15-7-10-22-18(15)21)11-13(16)5-6-17(19)20/h5,7,14,16-17H,4,6,8-12H2,1-3H3/t14-,16-,17-,20+/m0/s1
InChIKeyYUEXBYMIQXTYJU-JWWIWJDOSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

Methyl (1S,4aR,5S,8aR)-5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylate
CID 161721
(+)-Petasin
CID 5281526
Isopetasin
CID 5318627
Drimenin
CID 442202
(E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
CID 45359950
(1S,4aR,5S)-1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 15965493
1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 14806212
Cinnamolide
CID 12303261
Pinusolidic Acid
CID 25880646
methyl 1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 14845503
Confertifoline
CID 435751
Isoagatholactone
CID 11098690

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5aS,9aS,9bS)-6,6,9a-trimethyl-2,3,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-yl]-2H-furan-5-one?
The IUPAC name of 4-[(2R,5aS,9aS,9bS)-6,6,9a-trimethyl-2,3,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-yl]-2H-furan-5-one (CID 164610931) is 4-[(2R,5aS,9aS,9bS)-6,6,9a-trimethyl-2,3,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-yl]-2H-furan-5-one.
What is the SMILES notation for 4-[(2R,5aS,9aS,9bS)-6,6,9a-trimethyl-2,3,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-yl]-2H-furan-5-one?
The canonical SMILES for 4-[(2R,5aS,9aS,9bS)-6,6,9a-trimethyl-2,3,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-yl]-2H-furan-5-one is CC1(C)CCC[C@]2(C)[C@H]3C[C@@H](C4=CCOC4=O)CC3=CC[C@@H]12.
What is the InChIKey of 4-[(2R,5aS,9aS,9bS)-6,6,9a-trimethyl-2,3,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-yl]-2H-furan-5-one?
The InChIKey is YUEXBYMIQXTYJU-JWWIWJDOSA-N. The full InChI is InChI=1S/C20H28O2/c1-19(2)8-4-9-20(3)16-12-14(15-7-10-22-18(15)21)11-13(16)5-6-17(19)20/h5,7,14,16-17H,4,6,8-12H2,1-3H3/t14-,16-,17-,20+/m0/s1.
What are the key properties of 4-[(2R,5aS,9aS,9bS)-6,6,9a-trimethyl-2,3,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-yl]-2H-furan-5-one?
4-[(2R,5aS,9aS,9bS)-6,6,9a-trimethyl-2,3,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-yl]-2H-furan-5-one has a molecular weight of 300.44 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5aS,9aS,9bS)-6,6,9a-trimethyl-2,3,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-yl]-2H-furan-5-one is sourced from PubChem (CID 164610931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).