1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione

C19H18O4 — CID 619402

IUPAC1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCC1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c(CO)coc2-1
InChIInChI=1S/C19H18O4/c1-19(2)7-3-4-11-13(19)6-5-12-15(11)17(22)16(21)14-10(8-20)9-23-18(12)14/h5-6,9,20H,3-4,7-8H2,1-2H3
InChIKeyCEHVTERMWMYLCP-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.43
Rot. Bonds1

About 1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione

1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione (PubChem CID 619402) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione.

Molecular Properties

Compound Name1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
PubChem CID619402
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCC1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c(CO)coc2-1
InChIInChI=1S/C19H18O4/c1-19(2)7-3-4-11-13(19)6-5-12-15(11)17(22)16(21)14-10(8-20)9-23-18(12)14/h5-6,9,20H,3-4,7-8H2,1-2H3
InChIKeyCEHVTERMWMYLCP-UHFFFAOYSA-N
XLogP3.43
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The IUPAC name of 1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione (CID 619402) is 1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione.
What is the SMILES notation for 1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The canonical SMILES for 1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione is CC1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c(CO)coc2-1.
What is the InChIKey of 1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The InChIKey is CEHVTERMWMYLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-19(2)7-3-4-11-13(19)6-5-12-15(11)17(22)16(21)14-10(8-20)9-23-18(12)14/h5-6,9,20H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione?
1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione has a molecular weight of 310.35 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione is sourced from PubChem (CID 619402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).