(3R,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione

C15H20O3 — CID 162929212

IUPAC(3R,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESC[C@@H]1C(=O)C=C[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12
InChIInChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-10,12-13H,4,6H2,1-3H3/t8-,9-,10+,12-,13+,15+/m1/s1
InChIKeyQKFUYQHESIDKSK-HIEKWVOZSA-N
MW248.32 g/mol
LogP2.36
Rot. Bonds

About (3R,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione

(3R,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 162929212) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3R,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3R,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID162929212
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3R,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESC[C@@H]1C(=O)C=C[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12
InChIInChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-10,12-13H,4,6H2,1-3H3/t8-,9-,10+,12-,13+,15+/m1/s1
InChIKeyQKFUYQHESIDKSK-HIEKWVOZSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione with MolForge

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Related Compounds

(-)-Santonin
CID 221071
(3S,3aS,5aR,9R,9aS,9bS)-3a,5,5a,9,9a,9b-Hexahydro-9-hydroxy-3,5a,9-trimethylnaphtho(1,2-b)furan-2,6(3H,4H)-dione
CID 94253
Dehydrofarinosin
CID 329302
Encelin
CID 72540
Barrelin
CID 619337
(2S,5S,6S,9S)-5,9,13-trimethyl-3-oxatricyclo[7.4.0.0<2,6>]trideca-1(13),10-die ne-4,12-dione
CID 16682405
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
Tubiferin
CID 325139
4-Epivulgarin
CID 12443235
Pinnatifidin
CID 73465
6,11-alpha(H)-Santonin
CID 7061081

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The IUPAC name of (3R,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 162929212) is (3R,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione.
What is the SMILES notation for (3R,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The canonical SMILES for (3R,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione is C[C@@H]1C(=O)C=C[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12.
What is the InChIKey of (3R,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is QKFUYQHESIDKSK-HIEKWVOZSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-10,12-13H,4,6H2,1-3H3/t8-,9-,10+,12-,13+,15+/m1/s1.
What are the key properties of (3R,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione?
(3R,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 248.32 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5aS,9S,9aS,9bS)-3,5a,9-trimethyl-3a,4,5,9,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 162929212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).