(3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2,6-dione

C15H20O3 — CID 10562519

IUPAC(3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2,6-dione
SMILESC=C1CCC(=O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12
InChIInChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-10,12-13H,1,4-7H2,2-3H3/t9-,10-,12+,13-,15-/m0/s1
InChIKeyQENSSLHXJBTFPU-KKQCIPQASA-N
MW248.32 g/mol
LogP2.50
Rot. Bonds

About (3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2,6-dione

(3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2,6-dione (PubChem CID 10562519) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2,6-dione.

Molecular Properties

Compound Name(3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2,6-dione
PubChem CID10562519
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2,6-dione
SMILESC=C1CCC(=O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12
InChIInChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-10,12-13H,1,4-7H2,2-3H3/t9-,10-,12+,13-,15-/m0/s1
InChIKeyQENSSLHXJBTFPU-KKQCIPQASA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
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 (3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2,6-dione with MolForge

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Related Compounds

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CID 73285
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Isohelenin
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Cadabicilone
CID 325292
6-Hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 13895712
5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 3575
Saussurea lactone
CID 556963
3,8a-Dimethyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
CID 5104810
Dihydroreynosin
CID 189086
Critonilide
CID 325063
alpha-Cyclocostunolide
CID 442191

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2,6-dione?
The IUPAC name of (3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2,6-dione (CID 10562519) is (3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2,6-dione.
What is the SMILES notation for (3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2,6-dione?
The canonical SMILES for (3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2,6-dione is C=C1CCC(=O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12.
What is the InChIKey of (3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2,6-dione?
The InChIKey is QENSSLHXJBTFPU-KKQCIPQASA-N. The full InChI is InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-10,12-13H,1,4-7H2,2-3H3/t9-,10-,12+,13-,15-/m0/s1.
What are the key properties of (3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2,6-dione?
(3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2,6-dione has a molecular weight of 248.32 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2,6-dione is sourced from PubChem (CID 10562519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).