(5aR,9aS)-6,6,9a-trimethyl-1,4,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,5-dione

C15H20O3 — CID 163036501

IUPAC(5aR,9aS)-6,6,9a-trimethyl-1,4,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,5-dione
SMILESCC1(C)CCC[C@]2(C)C3=C(CC(=O)[C@H]12)C(=O)OC3
InChIInChI=1S/C15H20O3/c1-14(2)5-4-6-15(3)10-8-18-13(17)9(10)7-11(16)12(14)15/h12H,4-8H2,1-3H3/t12-,15-/m1/s1
InChIKeyUIFPOMHZPDKLLM-IUODEOHRSA-N
MW248.32 g/mol
LogP2.65
Rot. Bonds

About (5aR,9aS)-6,6,9a-trimethyl-1,4,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,5-dione

(5aR,9aS)-6,6,9a-trimethyl-1,4,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,5-dione (PubChem CID 163036501) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (5aR,9aS)-6,6,9a-trimethyl-1,4,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,5-dione.

Molecular Properties

Compound Name(5aR,9aS)-6,6,9a-trimethyl-1,4,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,5-dione
PubChem CID163036501
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(5aR,9aS)-6,6,9a-trimethyl-1,4,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,5-dione
SMILESCC1(C)CCC[C@]2(C)C3=C(CC(=O)[C@H]12)C(=O)OC3
InChIInChI=1S/C15H20O3/c1-14(2)5-4-6-15(3)10-8-18-13(17)9(10)7-11(16)12(14)15/h12H,4-8H2,1-3H3/t12-,15-/m1/s1
InChIKeyUIFPOMHZPDKLLM-IUODEOHRSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

Drimenin
CID 442202
Cinnamolide
CID 12303261
(3S,3aS,5aS,9bS)-3a,5,5a,6,7,9b-Hexahydro-3,5a,9-trimethylnaphtho(1,2-b)furan-2,8(3H,4H)-dione
CID 3082131
Gracilin
CID 211707
Istanbulin B
CID 131751897
(4aS,8aR,9aR)-3,5,8a-trimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,7-dione
CID 71681246
Proversilin A
CID 57509385
[(1R,5aS,9aS)-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate
CID 10613596
Dendocarbin H
CID 10922891
7-Ketoisodrimenin
CID 13281820
Velatumolide, (rel)-
CID 53466547
Epi-Velatumolide
CID 53466548

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-6,6,9a-trimethyl-1,4,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,5-dione?
The IUPAC name of (5aR,9aS)-6,6,9a-trimethyl-1,4,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,5-dione (CID 163036501) is (5aR,9aS)-6,6,9a-trimethyl-1,4,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,5-dione.
What is the SMILES notation for (5aR,9aS)-6,6,9a-trimethyl-1,4,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,5-dione?
The canonical SMILES for (5aR,9aS)-6,6,9a-trimethyl-1,4,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,5-dione is CC1(C)CCC[C@]2(C)C3=C(CC(=O)[C@H]12)C(=O)OC3.
What is the InChIKey of (5aR,9aS)-6,6,9a-trimethyl-1,4,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,5-dione?
The InChIKey is UIFPOMHZPDKLLM-IUODEOHRSA-N. The full InChI is InChI=1S/C15H20O3/c1-14(2)5-4-6-15(3)10-8-18-13(17)9(10)7-11(16)12(14)15/h12H,4-8H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of (5aR,9aS)-6,6,9a-trimethyl-1,4,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,5-dione?
(5aR,9aS)-6,6,9a-trimethyl-1,4,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,5-dione has a molecular weight of 248.32 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-6,6,9a-trimethyl-1,4,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,5-dione is sourced from PubChem (CID 163036501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).