(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione

C15H20O3 — CID 3082131

IUPAC(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)CCC1=O
InChIInChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10-,13-,15-/m0/s1
InChIKeyTYHGCPJCCQBRMP-BOCCBSBMSA-N
MW248.32 g/mol
LogP2.64
Rot. Bonds

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

(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 3082131) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID3082131
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)CCC1=O
InChIInChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10-,13-,15-/m0/s1
InChIKeyTYHGCPJCCQBRMP-BOCCBSBMSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(-)-Santonin
CID 221071
Dehydrofarinosin
CID 329302
Encelin
CID 72540
Alkhanol
CID 13944248
(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
Alkhanin
CID 13944243
5,8a-dimethyl-3-methylidene-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho(2,3-b)furan-2-one
CID 315677
Magnolialide
CID 636954
(3aS,5aS,9bR)-5a,9-dimethyl-3-methylidene-3a,4,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2,5-dione
CID 13855800
[(3aS,5aS,7S,9bR)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-7-yl] acetate
CID 14589094
Pinnatifidin
CID 73465

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The IUPAC name of (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 3082131) is (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione.
What is the SMILES notation for (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The canonical SMILES for (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione is CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)CCC1=O.
What is the InChIKey of (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is TYHGCPJCCQBRMP-BOCCBSBMSA-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/h8,10,13H,4-7H2,1-3H3/t8-,10-,13-,15-/m0/s1.
What are the key properties of (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione?
(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 248.32 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 3082131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).