(2S,3R)-2,3-dihydroxy-3-(4-methylphenyl)-2H-naphthalene-1,4-dione

C17H14O4 — CID 168852274

IUPAC(2S,3R)-2,3-dihydroxy-3-(4-methylphenyl)-2H-naphthalene-1,4-dione
SMILESCc1ccc([C@]2(O)C(=O)c3ccccc3C(=O)[C@H]2O)cc1
InChIInChI=1S/C17H14O4/c1-10-6-8-11(9-7-10)17(21)15(19)13-5-3-2-4-12(13)14(18)16(17)20/h2-9,16,20-21H,1H3/t16-,17+/m1/s1
InChIKeyPNNHIOGGZQSGIJ-SJORKVTESA-N
MW282.30 g/mol
LogP1.62
Rot. Bonds1

About (2S,3R)-2,3-dihydroxy-3-(4-methylphenyl)-2H-naphthalene-1,4-dione

(2S,3R)-2,3-dihydroxy-3-(4-methylphenyl)-2H-naphthalene-1,4-dione (PubChem CID 168852274) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2S,3R)-2,3-dihydroxy-3-(4-methylphenyl)-2H-naphthalene-1,4-dione.

Molecular Properties

Compound Name(2S,3R)-2,3-dihydroxy-3-(4-methylphenyl)-2H-naphthalene-1,4-dione
PubChem CID168852274
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name(2S,3R)-2,3-dihydroxy-3-(4-methylphenyl)-2H-naphthalene-1,4-dione
SMILESCc1ccc([C@]2(O)C(=O)c3ccccc3C(=O)[C@H]2O)cc1
InChIInChI=1S/C17H14O4/c1-10-6-8-11(9-7-10)17(21)15(19)13-5-3-2-4-12(13)14(18)16(17)20/h2-9,16,20-21H,1H3/t16-,17+/m1/s1
InChIKeyPNNHIOGGZQSGIJ-SJORKVTESA-N
XLogP1.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2,3-dihydroxy-3-[4-(trifluoromethyl)phenyl]-2H-naphthalene-1,4-dione
CID 170010040
2,3-dihydroxy-3-methyl-2H-naphthalene-1,4-dione
CID 70396828
2-hydroxy-3-methyl-2-(4-methylphenyl)-3H-chromen-4-one
CID 57131800
(2E)-3-hydroxy-2-[1-hydroxy-1-(4-methylphenyl)-3-oxoinden-2-ylidene]-3-(4-methylphenyl)inden-1-one
CID 102399421
2-hydroxy-2-(4-methylsulfanylphenyl)indene-1,3-dione
CID 71477442
ethane;9-(4-methylphenyl)fluoren-9-ol
CID 91233628
2-hydroxyindene-1,3-dione
CID 10219583
2-(2,5-dimethylphenyl)-2-hydroxyindene-1,3-dione
CID 10730454
(1aS,7S,7aS)-7-hydroxy-7a-methyl-1a,7-dihydronaphtho[2,3-b]oxiren-2-one
CID 132602227
2-methyl-2-(4-methylphenyl)-3,4-dihydronaphthalen-1-one
CID 86243907
2-cyclopent-2-en-1-yl-2-hydroxyindene-1,3-dione
CID 10059650
(2R,3R)-3-hydroxy-2-methyl-2-phenyl-3H-inden-1-one
CID 156789508

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dihydroxy-3-(4-methylphenyl)-2H-naphthalene-1,4-dione?
The IUPAC name of (2S,3R)-2,3-dihydroxy-3-(4-methylphenyl)-2H-naphthalene-1,4-dione (CID 168852274) is (2S,3R)-2,3-dihydroxy-3-(4-methylphenyl)-2H-naphthalene-1,4-dione.
What is the SMILES notation for (2S,3R)-2,3-dihydroxy-3-(4-methylphenyl)-2H-naphthalene-1,4-dione?
The canonical SMILES for (2S,3R)-2,3-dihydroxy-3-(4-methylphenyl)-2H-naphthalene-1,4-dione is Cc1ccc([C@]2(O)C(=O)c3ccccc3C(=O)[C@H]2O)cc1.
What is the InChIKey of (2S,3R)-2,3-dihydroxy-3-(4-methylphenyl)-2H-naphthalene-1,4-dione?
The InChIKey is PNNHIOGGZQSGIJ-SJORKVTESA-N. The full InChI is InChI=1S/C17H14O4/c1-10-6-8-11(9-7-10)17(21)15(19)13-5-3-2-4-12(13)14(18)16(17)20/h2-9,16,20-21H,1H3/t16-,17+/m1/s1.
What are the key properties of (2S,3R)-2,3-dihydroxy-3-(4-methylphenyl)-2H-naphthalene-1,4-dione?
(2S,3R)-2,3-dihydroxy-3-(4-methylphenyl)-2H-naphthalene-1,4-dione has a molecular weight of 282.30 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dihydroxy-3-(4-methylphenyl)-2H-naphthalene-1,4-dione is sourced from PubChem (CID 168852274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).