7-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione

C19H20O4 — CID 101493015

IUPAC7-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCC(O)C2(C)C
InChIInChI=1S/C19H20O4/c1-9-8-23-18-11-4-6-12-10(5-7-13(20)19(12,2)3)15(11)17(22)16(21)14(9)18/h4,6,9,13,20H,5,7-8H2,1-3H3
InChIKeyXOUFSOCKCOJUNS-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.41
Rot. Bonds

About 7-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione

7-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione (PubChem CID 101493015) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 7-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione.

Molecular Properties

Compound Name7-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
PubChem CID101493015
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name7-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCC(O)C2(C)C
InChIInChI=1S/C19H20O4/c1-9-8-23-18-11-4-6-12-10(5-7-13(20)19(12,2)3)15(11)17(22)16(21)14(9)18/h4,6,9,13,20H,5,7-8H2,1-3H3
InChIKeyXOUFSOCKCOJUNS-UHFFFAOYSA-N
XLogP2.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.41
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 7-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The IUPAC name of 7-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione (CID 101493015) is 7-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione.
What is the SMILES notation for 7-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The canonical SMILES for 7-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione is CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCC(O)C2(C)C.
What is the InChIKey of 7-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The InChIKey is XOUFSOCKCOJUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-9-8-23-18-11-4-6-12-10(5-7-13(20)19(12,2)3)15(11)17(22)16(21)14(9)18/h4,6,9,13,20H,5,7-8H2,1-3H3.
What are the key properties of 7-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione?
7-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione has a molecular weight of 312.37 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione is sourced from PubChem (CID 101493015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).