(4aR,8aS)-3,8a-dimethyl-4a,5,7,8-tetrahydro-4H-benzo[f][1]benzofuran-6,9-dione

C14H16O3 — CID 11458920

IUPAC(4aR,8aS)-3,8a-dimethyl-4a,5,7,8-tetrahydro-4H-benzo[f][1]benzofuran-6,9-dione
SMILESCc1coc2c1C[C@@H]1CC(=O)CC[C@]1(C)C2=O
InChIInChI=1S/C14H16O3/c1-8-7-17-12-11(8)6-9-5-10(15)3-4-14(9,2)13(12)16/h7,9H,3-6H2,1-2H3/t9-,14-/m0/s1
InChIKeyPIKODMSTURGEQB-XPTSAGLGSA-N
MW232.28 g/mol
LogP2.70
Rot. Bonds

About (4aR,8aS)-3,8a-dimethyl-4a,5,7,8-tetrahydro-4H-benzo[f][1]benzofuran-6,9-dione

(4aR,8aS)-3,8a-dimethyl-4a,5,7,8-tetrahydro-4H-benzo[f][1]benzofuran-6,9-dione (PubChem CID 11458920) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (4aR,8aS)-3,8a-dimethyl-4a,5,7,8-tetrahydro-4H-benzo[f][1]benzofuran-6,9-dione.

Molecular Properties

Compound Name(4aR,8aS)-3,8a-dimethyl-4a,5,7,8-tetrahydro-4H-benzo[f][1]benzofuran-6,9-dione
PubChem CID11458920
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(4aR,8aS)-3,8a-dimethyl-4a,5,7,8-tetrahydro-4H-benzo[f][1]benzofuran-6,9-dione
SMILESCc1coc2c1C[C@@H]1CC(=O)CC[C@]1(C)C2=O
InChIInChI=1S/C14H16O3/c1-8-7-17-12-11(8)6-9-5-10(15)3-4-14(9,2)13(12)16/h7,9H,3-6H2,1-2H3/t9-,14-/m0/s1
InChIKeyPIKODMSTURGEQB-XPTSAGLGSA-N
XLogP2.70
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-3,8a-dimethyl-4a,5,7,8-tetrahydro-4H-benzo[f][1]benzofuran-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-3,8a-dimethyl-4a,5,7,8-tetrahydro-4H-benzo[f][1]benzofuran-6,9-dione?
The IUPAC name of (4aR,8aS)-3,8a-dimethyl-4a,5,7,8-tetrahydro-4H-benzo[f][1]benzofuran-6,9-dione (CID 11458920) is (4aR,8aS)-3,8a-dimethyl-4a,5,7,8-tetrahydro-4H-benzo[f][1]benzofuran-6,9-dione.
What is the SMILES notation for (4aR,8aS)-3,8a-dimethyl-4a,5,7,8-tetrahydro-4H-benzo[f][1]benzofuran-6,9-dione?
The canonical SMILES for (4aR,8aS)-3,8a-dimethyl-4a,5,7,8-tetrahydro-4H-benzo[f][1]benzofuran-6,9-dione is Cc1coc2c1C[C@@H]1CC(=O)CC[C@]1(C)C2=O.
What is the InChIKey of (4aR,8aS)-3,8a-dimethyl-4a,5,7,8-tetrahydro-4H-benzo[f][1]benzofuran-6,9-dione?
The InChIKey is PIKODMSTURGEQB-XPTSAGLGSA-N. The full InChI is InChI=1S/C14H16O3/c1-8-7-17-12-11(8)6-9-5-10(15)3-4-14(9,2)13(12)16/h7,9H,3-6H2,1-2H3/t9-,14-/m0/s1.
What are the key properties of (4aR,8aS)-3,8a-dimethyl-4a,5,7,8-tetrahydro-4H-benzo[f][1]benzofuran-6,9-dione?
(4aR,8aS)-3,8a-dimethyl-4a,5,7,8-tetrahydro-4H-benzo[f][1]benzofuran-6,9-dione has a molecular weight of 232.28 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-3,8a-dimethyl-4a,5,7,8-tetrahydro-4H-benzo[f][1]benzofuran-6,9-dione is sourced from PubChem (CID 11458920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).