(1R,3aR,9aS)-1,9a-dimethyl-3a,4,7,8,8a,9-hexahydro-1H-benzo[f][2]benzofuran-3,6-dione

C14H18O3 — CID 163867870

IUPAC(1R,3aR,9aS)-1,9a-dimethyl-3a,4,7,8,8a,9-hexahydro-1H-benzo[f][2]benzofuran-3,6-dione
SMILESC[C@H]1OC(=O)[C@@H]2CC3=CC(=O)CCC3C[C@]12C
InChIInChI=1S/C14H18O3/c1-8-14(2)7-9-3-4-11(15)5-10(9)6-12(14)13(16)17-8/h5,8-9,12H,3-4,6-7H2,1-2H3/t8-,9?,12+,14-/m1/s1
InChIKeyPIFMFDWGVFYVLU-UCKMJSPMSA-N
MW234.29 g/mol
LogP2.25
Rot. Bonds

About (1R,3aR,9aS)-1,9a-dimethyl-3a,4,7,8,8a,9-hexahydro-1H-benzo[f][2]benzofuran-3,6-dione

(1R,3aR,9aS)-1,9a-dimethyl-3a,4,7,8,8a,9-hexahydro-1H-benzo[f][2]benzofuran-3,6-dione (PubChem CID 163867870) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1R,3aR,9aS)-1,9a-dimethyl-3a,4,7,8,8a,9-hexahydro-1H-benzo[f][2]benzofuran-3,6-dione.

Molecular Properties

Compound Name(1R,3aR,9aS)-1,9a-dimethyl-3a,4,7,8,8a,9-hexahydro-1H-benzo[f][2]benzofuran-3,6-dione
PubChem CID163867870
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1R,3aR,9aS)-1,9a-dimethyl-3a,4,7,8,8a,9-hexahydro-1H-benzo[f][2]benzofuran-3,6-dione
SMILESC[C@H]1OC(=O)[C@@H]2CC3=CC(=O)CCC3C[C@]12C
InChIInChI=1S/C14H18O3/c1-8-14(2)7-9-3-4-11(15)5-10(9)6-12(14)13(16)17-8/h5,8-9,12H,3-4,6-7H2,1-2H3/t8-,9?,12+,14-/m1/s1
InChIKeyPIFMFDWGVFYVLU-UCKMJSPMSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3aR,9aS)-1,9a-dimethyl-3a,4,7,8,8a,9-hexahydro-1H-benzo[f][2]benzofuran-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,9aS)-1,9a-dimethyl-3a,4,7,8,8a,9-hexahydro-1H-benzo[f][2]benzofuran-3,6-dione?
The IUPAC name of (1R,3aR,9aS)-1,9a-dimethyl-3a,4,7,8,8a,9-hexahydro-1H-benzo[f][2]benzofuran-3,6-dione (CID 163867870) is (1R,3aR,9aS)-1,9a-dimethyl-3a,4,7,8,8a,9-hexahydro-1H-benzo[f][2]benzofuran-3,6-dione.
What is the SMILES notation for (1R,3aR,9aS)-1,9a-dimethyl-3a,4,7,8,8a,9-hexahydro-1H-benzo[f][2]benzofuran-3,6-dione?
The canonical SMILES for (1R,3aR,9aS)-1,9a-dimethyl-3a,4,7,8,8a,9-hexahydro-1H-benzo[f][2]benzofuran-3,6-dione is C[C@H]1OC(=O)[C@@H]2CC3=CC(=O)CCC3C[C@]12C.
What is the InChIKey of (1R,3aR,9aS)-1,9a-dimethyl-3a,4,7,8,8a,9-hexahydro-1H-benzo[f][2]benzofuran-3,6-dione?
The InChIKey is PIFMFDWGVFYVLU-UCKMJSPMSA-N. The full InChI is InChI=1S/C14H18O3/c1-8-14(2)7-9-3-4-11(15)5-10(9)6-12(14)13(16)17-8/h5,8-9,12H,3-4,6-7H2,1-2H3/t8-,9?,12+,14-/m1/s1.
What are the key properties of (1R,3aR,9aS)-1,9a-dimethyl-3a,4,7,8,8a,9-hexahydro-1H-benzo[f][2]benzofuran-3,6-dione?
(1R,3aR,9aS)-1,9a-dimethyl-3a,4,7,8,8a,9-hexahydro-1H-benzo[f][2]benzofuran-3,6-dione has a molecular weight of 234.29 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,9aS)-1,9a-dimethyl-3a,4,7,8,8a,9-hexahydro-1H-benzo[f][2]benzofuran-3,6-dione is sourced from PubChem (CID 163867870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).