(3aR,4S,6aS,9R,9aS)-4-methyl-9-prop-2-enyl-1,3a,4,5,6,6a,7,9-octahydrocyclopenta[d][1]benzofuran-2,8-dione

C15H20O3 — CID 135024534

IUPAC(3aR,4S,6aS,9R,9aS)-4-methyl-9-prop-2-enyl-1,3a,4,5,6,6a,7,9-octahydrocyclopenta[d][1]benzofuran-2,8-dione
SMILESC=CC[C@H]1C(=O)C[C@@H]2CC[C@H](C)[C@H]3OC(=O)C[C@@]231
InChIInChI=1S/C15H20O3/c1-3-4-11-12(16)7-10-6-5-9(2)14-15(10,11)8-13(17)18-14/h3,9-11,14H,1,4-8H2,2H3/t9-,10-,11-,14+,15-/m0/s1
InChIKeyYFOTXRRDIRNJQM-YMYJPDDMSA-N
MW248.32 g/mol
LogP2.50
Rot. Bonds2

About (3aR,4S,6aS,9R,9aS)-4-methyl-9-prop-2-enyl-1,3a,4,5,6,6a,7,9-octahydrocyclopenta[d][1]benzofuran-2,8-dione

(3aR,4S,6aS,9R,9aS)-4-methyl-9-prop-2-enyl-1,3a,4,5,6,6a,7,9-octahydrocyclopenta[d][1]benzofuran-2,8-dione (PubChem CID 135024534) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3aR,4S,6aS,9R,9aS)-4-methyl-9-prop-2-enyl-1,3a,4,5,6,6a,7,9-octahydrocyclopenta[d][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3aR,4S,6aS,9R,9aS)-4-methyl-9-prop-2-enyl-1,3a,4,5,6,6a,7,9-octahydrocyclopenta[d][1]benzofuran-2,8-dione
PubChem CID135024534
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3aR,4S,6aS,9R,9aS)-4-methyl-9-prop-2-enyl-1,3a,4,5,6,6a,7,9-octahydrocyclopenta[d][1]benzofuran-2,8-dione
SMILESC=CC[C@H]1C(=O)C[C@@H]2CC[C@H](C)[C@H]3OC(=O)C[C@@]231
InChIInChI=1S/C15H20O3/c1-3-4-11-12(16)7-10-6-5-9(2)14-15(10,11)8-13(17)18-14/h3,9-11,14H,1,4-8H2,2H3/t9-,10-,11-,14+,15-/m0/s1
InChIKeyYFOTXRRDIRNJQM-YMYJPDDMSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,4S,6aS,9R,9aS)-4-methyl-9-prop-2-enyl-1,3a,4,5,6,6a,7,9-octahydrocyclopenta[d][1]benzofuran-2,8-dione with MolForge

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Launch Full Analysis

Related Compounds

Saussurea lactone
CID 556963
Callitrin
CID 14038380
(3S,3aS,6S,7S,7aR)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 12315341
(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
(3S,3aS,6S,7S,7aS)-6-Ethenylhexahydro-3,6-dimethyl-7-(1-methylethenyl)-2(3H)-benzofuranone
CID 11160662
(3R,6R,7R,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 6325974
(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-Ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 14038379
6-Methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
CID 85385829
(3S,3aR,5S,6R,7aR)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 163102713
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS,9R,9aS)-4-methyl-9-prop-2-enyl-1,3a,4,5,6,6a,7,9-octahydrocyclopenta[d][1]benzofuran-2,8-dione?
The IUPAC name of (3aR,4S,6aS,9R,9aS)-4-methyl-9-prop-2-enyl-1,3a,4,5,6,6a,7,9-octahydrocyclopenta[d][1]benzofuran-2,8-dione (CID 135024534) is (3aR,4S,6aS,9R,9aS)-4-methyl-9-prop-2-enyl-1,3a,4,5,6,6a,7,9-octahydrocyclopenta[d][1]benzofuran-2,8-dione.
What is the SMILES notation for (3aR,4S,6aS,9R,9aS)-4-methyl-9-prop-2-enyl-1,3a,4,5,6,6a,7,9-octahydrocyclopenta[d][1]benzofuran-2,8-dione?
The canonical SMILES for (3aR,4S,6aS,9R,9aS)-4-methyl-9-prop-2-enyl-1,3a,4,5,6,6a,7,9-octahydrocyclopenta[d][1]benzofuran-2,8-dione is C=CC[C@H]1C(=O)C[C@@H]2CC[C@H](C)[C@H]3OC(=O)C[C@@]231.
What is the InChIKey of (3aR,4S,6aS,9R,9aS)-4-methyl-9-prop-2-enyl-1,3a,4,5,6,6a,7,9-octahydrocyclopenta[d][1]benzofuran-2,8-dione?
The InChIKey is YFOTXRRDIRNJQM-YMYJPDDMSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-4-11-12(16)7-10-6-5-9(2)14-15(10,11)8-13(17)18-14/h3,9-11,14H,1,4-8H2,2H3/t9-,10-,11-,14+,15-/m0/s1.
What are the key properties of (3aR,4S,6aS,9R,9aS)-4-methyl-9-prop-2-enyl-1,3a,4,5,6,6a,7,9-octahydrocyclopenta[d][1]benzofuran-2,8-dione?
(3aR,4S,6aS,9R,9aS)-4-methyl-9-prop-2-enyl-1,3a,4,5,6,6a,7,9-octahydrocyclopenta[d][1]benzofuran-2,8-dione has a molecular weight of 248.32 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS,9R,9aS)-4-methyl-9-prop-2-enyl-1,3a,4,5,6,6a,7,9-octahydrocyclopenta[d][1]benzofuran-2,8-dione is sourced from PubChem (CID 135024534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).