(3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2R)-6-methyl(213C)hept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione

C20H30O3 — CID 132821119

IUPAC(3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2R)-6-methyl(213C)hept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
SMILESCC(C)=CCC[13C@@H](C)[C@H]1CC(=O)[C@@H]2[C@H]3CC(=O)O[C@H]3CC[C@@]21C
InChIInChI=1S/C20H30O3/c1-12(2)6-5-7-13(3)15-11-16(21)19-14-10-18(22)23-17(14)8-9-20(15,19)4/h6,13-15,17,19H,5,7-11H2,1-4H3/t13-,14+,15-,17+,19+,20-/m1/s1/i13+1
InChIKeyQRUFXMACQLIXOI-RRICBUISSA-N
MW319.45 g/mol
LogP4.31
Rot. Bonds4

About (3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2R)-6-methyl(213C)hept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione

(3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2R)-6-methyl(213C)hept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione (PubChem CID 132821119) has the molecular formula C20H30O3 and a molecular weight of 319.45 g/mol. Its IUPAC name is (3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2R)-6-methyl(213C)hept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2R)-6-methyl(213C)hept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
PubChem CID132821119
Molecular FormulaC20H30O3
Molecular Weight319.45 g/mol
Exact Mass319.22
IUPAC Name(3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2R)-6-methyl(213C)hept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
SMILESCC(C)=CCC[13C@@H](C)[C@H]1CC(=O)[C@@H]2[C@H]3CC(=O)O[C@H]3CC[C@@]21C
InChIInChI=1S/C20H30O3/c1-12(2)6-5-7-13(3)15-11-16(21)19-14-10-18(22)23-17(14)8-9-20(15,19)4/h6,13-15,17,19H,5,7-11H2,1-4H3/t13-,14+,15-,17+,19+,20-/m1/s1/i13+1
InChIKeyQRUFXMACQLIXOI-RRICBUISSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2R)-6-methyl(213C)hept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione with MolForge

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Related Compounds

methyl 3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 637031
(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
3-Methyl-5-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]oxolan-2-one
CID 634903
(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
methyl 2-[(1R,3aR,4R,5S,7aR)-5-hydroxy-7a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-2,3a,4,5,6,7-hexahydro-1H-inden-4-yl]acetate
CID 12193025
Methyl 3-[3a,6,9b-trimethyl-3-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 14778379
6-Methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
CID 85385829
(3R,5R)-5-[(2R)-2-[(3R,5S,9S,10R,13R,14R,17R)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-methyloxolan-2-one
CID 163195256
3-Acetoxy-4a-methyl-A-homo-B,19-dinor-3,4-secoandrost-9-en-17-one
CID 197524
(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
3a,5b-Dimethyl-3-oxo-1,2,3,3a,4,5,5a,5b,6,7,8,9,10a,10b-tetradecahydrocyclopenta[a]fluoren-8-yl acetate
CID 254885
(3aS,5aR,8aR,8bR)-5a-methyl-1,3a,4,5,8a,8b-hexahydrocyclopenta[e][1]benzofuran-2,8-dione
CID 46896150

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2R)-6-methyl(213C)hept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione?
The IUPAC name of (3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2R)-6-methyl(213C)hept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione (CID 132821119) is (3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2R)-6-methyl(213C)hept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione.
What is the SMILES notation for (3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2R)-6-methyl(213C)hept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione?
The canonical SMILES for (3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2R)-6-methyl(213C)hept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione is CC(C)=CCC[13C@@H](C)[C@H]1CC(=O)[C@@H]2[C@H]3CC(=O)O[C@H]3CC[C@@]21C.
What is the InChIKey of (3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2R)-6-methyl(213C)hept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione?
The InChIKey is QRUFXMACQLIXOI-RRICBUISSA-N. The full InChI is InChI=1S/C20H30O3/c1-12(2)6-5-7-13(3)15-11-16(21)19-14-10-18(22)23-17(14)8-9-20(15,19)4/h6,13-15,17,19H,5,7-11H2,1-4H3/t13-,14+,15-,17+,19+,20-/m1/s1/i13+1.
What are the key properties of (3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2R)-6-methyl(213C)hept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione?
(3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2R)-6-methyl(213C)hept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione has a molecular weight of 319.45 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2R)-6-methyl(213C)hept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione is sourced from PubChem (CID 132821119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).