(3R,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione

C15H18O3 — CID 642923

IUPAC(3R,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
SMILESC=C1C=CC(=O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12
InChIInChI=1S/C15H18O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4-5,9-10,12-13H,1,6-7H2,2-3H3/t9-,10+,12-,13+,15+/m1/s1
InChIKeyPOALEKYBFVPYJR-OLNSGIQNSA-N
MW246.31 g/mol
LogP2.28
Rot. Bonds

About (3R,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione

(3R,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione (PubChem CID 642923) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3R,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione.

Molecular Properties

Compound Name(3R,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
PubChem CID642923
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3R,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
SMILESC=C1C=CC(=O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12
InChIInChI=1S/C15H18O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4-5,9-10,12-13H,1,6-7H2,2-3H3/t9-,10+,12-,13+,15+/m1/s1
InChIKeyPOALEKYBFVPYJR-OLNSGIQNSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione?
The IUPAC name of (3R,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione (CID 642923) is (3R,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione.
What is the SMILES notation for (3R,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione?
The canonical SMILES for (3R,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione is C=C1C=CC(=O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12.
What is the InChIKey of (3R,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione?
The InChIKey is POALEKYBFVPYJR-OLNSGIQNSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4-5,9-10,12-13H,1,6-7H2,2-3H3/t9-,10+,12-,13+,15+/m1/s1.
What are the key properties of (3R,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione?
(3R,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione has a molecular weight of 246.31 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione is sourced from PubChem (CID 642923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).