(3S,3aS,5aR,8S,8aS,8bS)-5a-ethenyl-3,8-dimethyl-3,3a,4,5,6,8,8a,8b-octahydrocyclopenta[g][1]benzofuran-2,7-dione

C15H20O3 — CID 11107700

IUPAC(3S,3aS,5aR,8S,8aS,8bS)-5a-ethenyl-3,8-dimethyl-3,3a,4,5,6,8,8a,8b-octahydrocyclopenta[g][1]benzofuran-2,7-dione
SMILESC=C[C@]12CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@H]1[C@H](C)C(=O)C2
InChIInChI=1S/C15H20O3/c1-4-15-6-5-10-8(2)14(17)18-13(10)12(15)9(3)11(16)7-15/h4,8-10,12-13H,1,5-7H2,2-3H3/t8-,9+,10-,12+,13-,15+/m0/s1
InChIKeyCTMAWOXXLVUIJP-ALKKWDPBSA-N
MW248.32 g/mol
LogP2.36
Rot. Bonds1

About (3S,3aS,5aR,8S,8aS,8bS)-5a-ethenyl-3,8-dimethyl-3,3a,4,5,6,8,8a,8b-octahydrocyclopenta[g][1]benzofuran-2,7-dione

(3S,3aS,5aR,8S,8aS,8bS)-5a-ethenyl-3,8-dimethyl-3,3a,4,5,6,8,8a,8b-octahydrocyclopenta[g][1]benzofuran-2,7-dione (PubChem CID 11107700) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3S,3aS,5aR,8S,8aS,8bS)-5a-ethenyl-3,8-dimethyl-3,3a,4,5,6,8,8a,8b-octahydrocyclopenta[g][1]benzofuran-2,7-dione.

Molecular Properties

Compound Name(3S,3aS,5aR,8S,8aS,8bS)-5a-ethenyl-3,8-dimethyl-3,3a,4,5,6,8,8a,8b-octahydrocyclopenta[g][1]benzofuran-2,7-dione
PubChem CID11107700
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3S,3aS,5aR,8S,8aS,8bS)-5a-ethenyl-3,8-dimethyl-3,3a,4,5,6,8,8a,8b-octahydrocyclopenta[g][1]benzofuran-2,7-dione
SMILESC=C[C@]12CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@H]1[C@H](C)C(=O)C2
InChIInChI=1S/C15H20O3/c1-4-15-6-5-10-8(2)14(17)18-13(10)12(15)9(3)11(16)7-15/h4,8-10,12-13H,1,5-7H2,2-3H3/t8-,9+,10-,12+,13-,15+/m0/s1
InChIKeyCTMAWOXXLVUIJP-ALKKWDPBSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aS,5aR,8S,8aS,8bS)-5a-ethenyl-3,8-dimethyl-3,3a,4,5,6,8,8a,8b-octahydrocyclopenta[g][1]benzofuran-2,7-dione with MolForge

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CID 134843920

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aR,8S,8aS,8bS)-5a-ethenyl-3,8-dimethyl-3,3a,4,5,6,8,8a,8b-octahydrocyclopenta[g][1]benzofuran-2,7-dione?
The IUPAC name of (3S,3aS,5aR,8S,8aS,8bS)-5a-ethenyl-3,8-dimethyl-3,3a,4,5,6,8,8a,8b-octahydrocyclopenta[g][1]benzofuran-2,7-dione (CID 11107700) is (3S,3aS,5aR,8S,8aS,8bS)-5a-ethenyl-3,8-dimethyl-3,3a,4,5,6,8,8a,8b-octahydrocyclopenta[g][1]benzofuran-2,7-dione.
What is the SMILES notation for (3S,3aS,5aR,8S,8aS,8bS)-5a-ethenyl-3,8-dimethyl-3,3a,4,5,6,8,8a,8b-octahydrocyclopenta[g][1]benzofuran-2,7-dione?
The canonical SMILES for (3S,3aS,5aR,8S,8aS,8bS)-5a-ethenyl-3,8-dimethyl-3,3a,4,5,6,8,8a,8b-octahydrocyclopenta[g][1]benzofuran-2,7-dione is C=C[C@]12CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@H]1[C@H](C)C(=O)C2.
What is the InChIKey of (3S,3aS,5aR,8S,8aS,8bS)-5a-ethenyl-3,8-dimethyl-3,3a,4,5,6,8,8a,8b-octahydrocyclopenta[g][1]benzofuran-2,7-dione?
The InChIKey is CTMAWOXXLVUIJP-ALKKWDPBSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-15-6-5-10-8(2)14(17)18-13(10)12(15)9(3)11(16)7-15/h4,8-10,12-13H,1,5-7H2,2-3H3/t8-,9+,10-,12+,13-,15+/m0/s1.
What are the key properties of (3S,3aS,5aR,8S,8aS,8bS)-5a-ethenyl-3,8-dimethyl-3,3a,4,5,6,8,8a,8b-octahydrocyclopenta[g][1]benzofuran-2,7-dione?
(3S,3aS,5aR,8S,8aS,8bS)-5a-ethenyl-3,8-dimethyl-3,3a,4,5,6,8,8a,8b-octahydrocyclopenta[g][1]benzofuran-2,7-dione has a molecular weight of 248.32 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aR,8S,8aS,8bS)-5a-ethenyl-3,8-dimethyl-3,3a,4,5,6,8,8a,8b-octahydrocyclopenta[g][1]benzofuran-2,7-dione is sourced from PubChem (CID 11107700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).