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

C15H22O3 — CID 162881933

IUPAC(3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3,3a,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,4-dione
SMILESCC1(C)CCC[C@]2(C)[C@H]3C(=O)OC[C@@H]3C(=O)C[C@@H]12
InChIInChI=1S/C15H22O3/c1-14(2)5-4-6-15(3)11(14)7-10(16)9-8-18-13(17)12(9)15/h9,11-12H,4-8H2,1-3H3/t9-,11+,12-,15+/m1/s1
InChIKeyJAOIVWBEFJXTLX-FQMFCJFBSA-N
MW250.34 g/mol
LogP2.58
Rot. Bonds

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

(3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3,3a,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,4-dione (PubChem CID 162881933) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3,3a,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,4-dione.

Molecular Properties

Compound Name(3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3,3a,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,4-dione
PubChem CID162881933
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3,3a,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,4-dione
SMILESCC1(C)CCC[C@]2(C)[C@H]3C(=O)OC[C@@H]3C(=O)C[C@@H]12
InChIInChI=1S/C15H22O3/c1-14(2)5-4-6-15(3)11(14)7-10(16)9-8-18-13(17)12(9)15/h9,11-12H,4-8H2,1-3H3/t9-,11+,12-,15+/m1/s1
InChIKeyJAOIVWBEFJXTLX-FQMFCJFBSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3,3a,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3,3a,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,4-dione?
The IUPAC name of (3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3,3a,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,4-dione (CID 162881933) is (3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3,3a,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,4-dione.
What is the SMILES notation for (3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3,3a,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,4-dione?
The canonical SMILES for (3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3,3a,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,4-dione is CC1(C)CCC[C@]2(C)[C@H]3C(=O)OC[C@@H]3C(=O)C[C@@H]12.
What is the InChIKey of (3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3,3a,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,4-dione?
The InChIKey is JAOIVWBEFJXTLX-FQMFCJFBSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(2)5-4-6-15(3)11(14)7-10(16)9-8-18-13(17)12(9)15/h9,11-12H,4-8H2,1-3H3/t9-,11+,12-,15+/m1/s1.
What are the key properties of (3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3,3a,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,4-dione?
(3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3,3a,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,4-dione has a molecular weight of 250.34 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,9aS,9bS)-6,6,9a-trimethyl-3,3a,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,4-dione is sourced from PubChem (CID 162881933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).