1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione

C19H22O3 — CID 74400610

IUPAC1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCC1COC2c3ccc4c(c3C(=O)C(=O)C12)CCCC4(C)C
InChIInChI=1S/C19H22O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10,14,18H,4-5,8-9H2,1-3H3
InChIKeyIJSBKZLSTIFYIE-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.39
Rot. Bonds

About 1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione

1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione (PubChem CID 74400610) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione.

Molecular Properties

Compound Name1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
PubChem CID74400610
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCC1COC2c3ccc4c(c3C(=O)C(=O)C12)CCCC4(C)C
InChIInChI=1S/C19H22O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10,14,18H,4-5,8-9H2,1-3H3
InChIKeyIJSBKZLSTIFYIE-UHFFFAOYSA-N
XLogP3.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The IUPAC name of 1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione (CID 74400610) is 1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione.
What is the SMILES notation for 1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The canonical SMILES for 1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione is CC1COC2c3ccc4c(c3C(=O)C(=O)C12)CCCC4(C)C.
What is the InChIKey of 1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The InChIKey is IJSBKZLSTIFYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10,14,18H,4-5,8-9H2,1-3H3.
What are the key properties of 1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione?
1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione has a molecular weight of 298.38 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione is sourced from PubChem (CID 74400610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).