(3R,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione

C18H26O3 — CID 134844037

IUPAC(3R,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione
SMILESC=C(C)CC[C@H]1OC(=O)[C@H]2C3CCC[C@@]3(C)C(=O)CC12C
InChIInChI=1S/C18H26O3/c1-11(2)7-8-14-18(4)10-13(19)17(3)9-5-6-12(17)15(18)16(20)21-14/h12,14-15H,1,5-10H2,2-4H3/t12?,14-,15-,17-,18?/m1/s1
InChIKeyGEMLOFBBRQTFRV-UPGYNYQBSA-N
MW290.40 g/mol
LogP3.67
Rot. Bonds3

About (3R,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione

(3R,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione (PubChem CID 134844037) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (3R,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione.

Molecular Properties

Compound Name(3R,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione
PubChem CID134844037
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(3R,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione
SMILESC=C(C)CC[C@H]1OC(=O)[C@H]2C3CCC[C@@]3(C)C(=O)CC12C
InChIInChI=1S/C18H26O3/c1-11(2)7-8-14-18(4)10-13(19)17(3)9-5-6-12(17)15(18)16(20)21-14/h12,14-15H,1,5-10H2,2-4H3/t12?,14-,15-,17-,18?/m1/s1
InChIKeyGEMLOFBBRQTFRV-UPGYNYQBSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione with MolForge

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Related Compounds

(2'S,3R,3aR,7R,7aS)-2',3-dimethyl-6-methylidenespiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-7,1'-cyclopentane]-2-one
CID 10243133
(1S,2S,6S,8S,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
CID 154497096
(3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
CID 12193024
6-Methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
CID 85385829
3-Acetoxy-4a-methyl-A-homo-B,19-dinor-3,4-secoandrost-9-en-17-one
CID 197524
(2S,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidenespiro[1,3,4,6,7,7a-hexahydroindene-2,3'-oxolane]-2',5-dione
CID 21607297
(1R,2S,6R,8R,11S)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
CID 11064768
ethyl (3aR,7S,7aS)-7-methyl-1-oxo-7-prop-2-enyl-2,3,4,5,6,7a-hexahydroindene-3a-carboxylate
CID 11149740
(3aS,5aR,8aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione
CID 134843919
(3S,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione
CID 134843920
(3aR,5aS,8aS,8bR)-3a,5a-dimethyl-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione
CID 134860602
(8R,9aR)-5a-methyl-8-prop-1-en-2-yl-1,3a,4,5,6,7,8,9-octahydroindeno[1,7a-b]furan-2-one
CID 134945418

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione?
The IUPAC name of (3R,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione (CID 134844037) is (3R,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione.
What is the SMILES notation for (3R,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione?
The canonical SMILES for (3R,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione is C=C(C)CC[C@H]1OC(=O)[C@H]2C3CCC[C@@]3(C)C(=O)CC12C.
What is the InChIKey of (3R,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione?
The InChIKey is GEMLOFBBRQTFRV-UPGYNYQBSA-N. The full InChI is InChI=1S/C18H26O3/c1-11(2)7-8-14-18(4)10-13(19)17(3)9-5-6-12(17)15(18)16(20)21-14/h12,14-15H,1,5-10H2,2-4H3/t12?,14-,15-,17-,18?/m1/s1.
What are the key properties of (3R,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione?
(3R,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione has a molecular weight of 290.40 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8bS)-3a,5a-dimethyl-3-(3-methylbut-3-enyl)-4,6,7,8,8a,8b-hexahydro-3H-cyclopenta[g][2]benzofuran-1,5-dione is sourced from PubChem (CID 134844037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).