(9aS)-6,6,9a-trimethyl-3,7,8,9-tetrahydrobenzo[g][2]benzofuran-1,4-dione

C15H18O3 — CID 13005952

IUPAC(9aS)-6,6,9a-trimethyl-3,7,8,9-tetrahydrobenzo[g][2]benzofuran-1,4-dione
SMILESCC1(C)CCC[C@@]2(C)C1=CC(=O)C1=C2C(=O)OC1
InChIInChI=1S/C15H18O3/c1-14(2)5-4-6-15(3)11(14)7-10(16)9-8-18-13(17)12(9)15/h7H,4-6,8H2,1-3H3/t15-/m0/s1
InChIKeyRJNTWOQXGPYTEQ-HNNXBMFYSA-N
MW246.31 g/mol
LogP2.57
Rot. Bonds

About (9aS)-6,6,9a-trimethyl-3,7,8,9-tetrahydrobenzo[g][2]benzofuran-1,4-dione

(9aS)-6,6,9a-trimethyl-3,7,8,9-tetrahydrobenzo[g][2]benzofuran-1,4-dione (PubChem CID 13005952) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (9aS)-6,6,9a-trimethyl-3,7,8,9-tetrahydrobenzo[g][2]benzofuran-1,4-dione.

Molecular Properties

Compound Name(9aS)-6,6,9a-trimethyl-3,7,8,9-tetrahydrobenzo[g][2]benzofuran-1,4-dione
PubChem CID13005952
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(9aS)-6,6,9a-trimethyl-3,7,8,9-tetrahydrobenzo[g][2]benzofuran-1,4-dione
SMILESCC1(C)CCC[C@@]2(C)C1=CC(=O)C1=C2C(=O)OC1
InChIInChI=1S/C15H18O3/c1-14(2)5-4-6-15(3)11(14)7-10(16)9-8-18-13(17)12(9)15/h7H,4-6,8H2,1-3H3/t15-/m0/s1
InChIKeyRJNTWOQXGPYTEQ-HNNXBMFYSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9aS)-6,6,9a-trimethyl-3,7,8,9-tetrahydrobenzo[g][2]benzofuran-1,4-dione?
The IUPAC name of (9aS)-6,6,9a-trimethyl-3,7,8,9-tetrahydrobenzo[g][2]benzofuran-1,4-dione (CID 13005952) is (9aS)-6,6,9a-trimethyl-3,7,8,9-tetrahydrobenzo[g][2]benzofuran-1,4-dione.
What is the SMILES notation for (9aS)-6,6,9a-trimethyl-3,7,8,9-tetrahydrobenzo[g][2]benzofuran-1,4-dione?
The canonical SMILES for (9aS)-6,6,9a-trimethyl-3,7,8,9-tetrahydrobenzo[g][2]benzofuran-1,4-dione is CC1(C)CCC[C@@]2(C)C1=CC(=O)C1=C2C(=O)OC1.
What is the InChIKey of (9aS)-6,6,9a-trimethyl-3,7,8,9-tetrahydrobenzo[g][2]benzofuran-1,4-dione?
The InChIKey is RJNTWOQXGPYTEQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18O3/c1-14(2)5-4-6-15(3)11(14)7-10(16)9-8-18-13(17)12(9)15/h7H,4-6,8H2,1-3H3/t15-/m0/s1.
What are the key properties of (9aS)-6,6,9a-trimethyl-3,7,8,9-tetrahydrobenzo[g][2]benzofuran-1,4-dione?
(9aS)-6,6,9a-trimethyl-3,7,8,9-tetrahydrobenzo[g][2]benzofuran-1,4-dione has a molecular weight of 246.31 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-6,6,9a-trimethyl-3,7,8,9-tetrahydrobenzo[g][2]benzofuran-1,4-dione is sourced from PubChem (CID 13005952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).