1-(hydroxymethyl)-6-methylnaphtho[1,2-g][1]benzofuran-10,11-dione

C18H12O4 — CID 622085

IUPAC1-(hydroxymethyl)-6-methylnaphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCc1cccc2c3c(ccc12)-c1occ(CO)c1C(=O)C3=O
InChIInChI=1S/C18H12O4/c1-9-3-2-4-12-11(9)5-6-13-15(12)17(21)16(20)14-10(7-19)8-22-18(13)14/h2-6,8,19H,7H2,1H3
InChIKeyCETREAVXUDHZGK-UHFFFAOYSA-N
MW292.29 g/mol
LogP3.28
Rot. Bonds1

About 1-(hydroxymethyl)-6-methylnaphtho[1,2-g][1]benzofuran-10,11-dione

1-(hydroxymethyl)-6-methylnaphtho[1,2-g][1]benzofuran-10,11-dione (PubChem CID 622085) has the molecular formula C18H12O4 and a molecular weight of 292.29 g/mol. Its IUPAC name is 1-(hydroxymethyl)-6-methylnaphtho[1,2-g][1]benzofuran-10,11-dione.

Molecular Properties

Compound Name1-(hydroxymethyl)-6-methylnaphtho[1,2-g][1]benzofuran-10,11-dione
PubChem CID622085
Molecular FormulaC18H12O4
Molecular Weight292.29 g/mol
Exact Mass292.07
IUPAC Name1-(hydroxymethyl)-6-methylnaphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCc1cccc2c3c(ccc12)-c1occ(CO)c1C(=O)C3=O
InChIInChI=1S/C18H12O4/c1-9-3-2-4-12-11(9)5-6-13-15(12)17(21)16(20)14-10(7-19)8-22-18(13)14/h2-6,8,19H,7H2,1H3
InChIKeyCETREAVXUDHZGK-UHFFFAOYSA-N
XLogP3.28
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 53.28
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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Related Compounds

Tanshinone Iia
CID 164676
Tanshinone I
CID 114917
5,8-dihydroxy-3-methyl-4-(9H)-naphtho(2,3-c)furanone
CID 132904
Tanshinone Iib
CID 318797
Halenaquinone
CID 370346
Przewaquinone A
CID 619402
Methuyl tanshinonate
CID 624381
Hydroxytanshinone IIA
CID 5318349
Ethyl 2-methyl-4,9-dioxo-4,9-dihydronaphtho[2,3-b]furan-3-carboxylate
CID 879093
Methyl Tanshinonate
CID 14610613
Demethoxyviridin
CID 124337
Tanshindiol C
CID 126072

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-6-methylnaphtho[1,2-g][1]benzofuran-10,11-dione?
The IUPAC name of 1-(hydroxymethyl)-6-methylnaphtho[1,2-g][1]benzofuran-10,11-dione (CID 622085) is 1-(hydroxymethyl)-6-methylnaphtho[1,2-g][1]benzofuran-10,11-dione.
What is the SMILES notation for 1-(hydroxymethyl)-6-methylnaphtho[1,2-g][1]benzofuran-10,11-dione?
The canonical SMILES for 1-(hydroxymethyl)-6-methylnaphtho[1,2-g][1]benzofuran-10,11-dione is Cc1cccc2c3c(ccc12)-c1occ(CO)c1C(=O)C3=O.
What is the InChIKey of 1-(hydroxymethyl)-6-methylnaphtho[1,2-g][1]benzofuran-10,11-dione?
The InChIKey is CETREAVXUDHZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O4/c1-9-3-2-4-12-11(9)5-6-13-15(12)17(21)16(20)14-10(7-19)8-22-18(13)14/h2-6,8,19H,7H2,1H3.
What are the key properties of 1-(hydroxymethyl)-6-methylnaphtho[1,2-g][1]benzofuran-10,11-dione?
1-(hydroxymethyl)-6-methylnaphtho[1,2-g][1]benzofuran-10,11-dione has a molecular weight of 292.29 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-6-methylnaphtho[1,2-g][1]benzofuran-10,11-dione is sourced from PubChem (CID 622085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).