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

C19H18O5 — CID 101493014

IUPAC(6S)-7-hydroxy-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC(O)[C@]2(C)CO
InChIInChI=1S/C19H18O5/c1-9-7-24-18-11-3-5-12-10(4-6-13(21)19(12,2)8-20)15(11)17(23)16(22)14(9)18/h3,5,7,13,20-21H,4,6,8H2,1-2H3/t13?,19-/m1/s1
InChIKeyPTDFDQOICMYXKP-GAGCMDECSA-N
MW326.35 g/mol
LogP2.19
Rot. Bonds1

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

(6S)-7-hydroxy-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione (PubChem CID 101493014) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (6S)-7-hydroxy-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione.

Molecular Properties

Compound Name(6S)-7-hydroxy-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
PubChem CID101493014
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name(6S)-7-hydroxy-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC(O)[C@]2(C)CO
InChIInChI=1S/C19H18O5/c1-9-7-24-18-11-3-5-12-10(4-6-13(21)19(12,2)8-20)15(11)17(23)16(22)14(9)18/h3,5,7,13,20-21H,4,6,8H2,1-2H3/t13?,19-/m1/s1
InChIKeyPTDFDQOICMYXKP-GAGCMDECSA-N
XLogP2.19
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 11056055
9-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 5318349
sodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate
CID 44624136
6-(methoxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 121263954
4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione
CID 626354
(2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 91824805
1,6,6-trimethylnaphtho[1,2-g][1]benzofuran-7,10,11-trione
CID 146964961
(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 4-methoxybenzoate
CID 62705854
(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) adamantane-1-carboxylate
CID 132582921
(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 132582922
(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-9-yl) 2-(3-fluorophenyl)acetate
CID 62706199
(1R,17S,18S)-17,18-dihydroxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11,16-trione
CID 163009553

Frequently Asked Questions

What is the IUPAC name of (6S)-7-hydroxy-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The IUPAC name of (6S)-7-hydroxy-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione (CID 101493014) is (6S)-7-hydroxy-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione.
What is the SMILES notation for (6S)-7-hydroxy-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The canonical SMILES for (6S)-7-hydroxy-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione is Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC(O)[C@]2(C)CO.
What is the InChIKey of (6S)-7-hydroxy-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The InChIKey is PTDFDQOICMYXKP-GAGCMDECSA-N. The full InChI is InChI=1S/C19H18O5/c1-9-7-24-18-11-3-5-12-10(4-6-13(21)19(12,2)8-20)15(11)17(23)16(22)14(9)18/h3,5,7,13,20-21H,4,6,8H2,1-2H3/t13?,19-/m1/s1.
What are the key properties of (6S)-7-hydroxy-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione?
(6S)-7-hydroxy-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione has a molecular weight of 326.35 g/mol, XLogP of 2.19, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-hydroxy-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione is sourced from PubChem (CID 101493014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).