(3aS,6aR,10aS)-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydrobenzo[h][2]benzofuran-1,6-dione

C15H20O3 — CID 10988642

IUPAC(3aS,6aR,10aS)-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydrobenzo[h][2]benzofuran-1,6-dione
SMILESCC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]23C(=O)OC[C@@H]13
InChIInChI=1S/C15H20O3/c1-9-7-11(16)12-14(2,3)5-4-6-15(12)10(9)8-18-13(15)17/h7,10,12H,4-6,8H2,1-3H3/t10-,12+,15-/m0/s1
InChIKeyJTPDDFIQCHQPAF-NVBFEUDRSA-N
MW248.32 g/mol
LogP2.50
Rot. Bonds

About (3aS,6aR,10aS)-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydrobenzo[h][2]benzofuran-1,6-dione

(3aS,6aR,10aS)-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydrobenzo[h][2]benzofuran-1,6-dione (PubChem CID 10988642) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3aS,6aR,10aS)-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydrobenzo[h][2]benzofuran-1,6-dione.

Molecular Properties

Compound Name(3aS,6aR,10aS)-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydrobenzo[h][2]benzofuran-1,6-dione
PubChem CID10988642
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3aS,6aR,10aS)-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydrobenzo[h][2]benzofuran-1,6-dione
SMILESCC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]23C(=O)OC[C@@H]13
InChIInChI=1S/C15H20O3/c1-9-7-11(16)12-14(2,3)5-4-6-15(12)10(9)8-18-13(15)17/h7,10,12H,4-6,8H2,1-3H3/t10-,12+,15-/m0/s1
InChIKeyJTPDDFIQCHQPAF-NVBFEUDRSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR,10aS)-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydrobenzo[h][2]benzofuran-1,6-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR,10aS)-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydrobenzo[h][2]benzofuran-1,6-dione?
The IUPAC name of (3aS,6aR,10aS)-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydrobenzo[h][2]benzofuran-1,6-dione (CID 10988642) is (3aS,6aR,10aS)-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydrobenzo[h][2]benzofuran-1,6-dione.
What is the SMILES notation for (3aS,6aR,10aS)-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydrobenzo[h][2]benzofuran-1,6-dione?
The canonical SMILES for (3aS,6aR,10aS)-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydrobenzo[h][2]benzofuran-1,6-dione is CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@@]23C(=O)OC[C@@H]13.
What is the InChIKey of (3aS,6aR,10aS)-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydrobenzo[h][2]benzofuran-1,6-dione?
The InChIKey is JTPDDFIQCHQPAF-NVBFEUDRSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-7-11(16)12-14(2,3)5-4-6-15(12)10(9)8-18-13(15)17/h7,10,12H,4-6,8H2,1-3H3/t10-,12+,15-/m0/s1.
What are the key properties of (3aS,6aR,10aS)-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydrobenzo[h][2]benzofuran-1,6-dione?
(3aS,6aR,10aS)-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydrobenzo[h][2]benzofuran-1,6-dione has a molecular weight of 248.32 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR,10aS)-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydrobenzo[h][2]benzofuran-1,6-dione is sourced from PubChem (CID 10988642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).