(3R)-3-naphthalen-1-yl-1-(3,4,5-trihydroxyphenyl)butan-1-one

C20H18O4 — CID 159548668

IUPAC(3R)-3-naphthalen-1-yl-1-(3,4,5-trihydroxyphenyl)butan-1-one
SMILESC[C@H](CC(=O)c1cc(O)c(O)c(O)c1)c1cccc2ccccc12
InChIInChI=1S/C20H18O4/c1-12(15-8-4-6-13-5-2-3-7-16(13)15)9-17(21)14-10-18(22)20(24)19(23)11-14/h2-8,10-12,22-24H,9H2,1H3/t12-/m1/s1
InChIKeyMFCQELLWFNXMOU-GFCCVEGCSA-N
MW322.36 g/mol
LogP4.33
Rot. Bonds4

About (3R)-3-naphthalen-1-yl-1-(3,4,5-trihydroxyphenyl)butan-1-one

(3R)-3-naphthalen-1-yl-1-(3,4,5-trihydroxyphenyl)butan-1-one (PubChem CID 159548668) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is (3R)-3-naphthalen-1-yl-1-(3,4,5-trihydroxyphenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-naphthalen-1-yl-1-(3,4,5-trihydroxyphenyl)butan-1-one
PubChem CID159548668
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(3R)-3-naphthalen-1-yl-1-(3,4,5-trihydroxyphenyl)butan-1-one
SMILESC[C@H](CC(=O)c1cc(O)c(O)c(O)c1)c1cccc2ccccc12
InChIInChI=1S/C20H18O4/c1-12(15-8-4-6-13-5-2-3-7-16(13)15)9-17(21)14-10-18(22)20(24)19(23)11-14/h2-8,10-12,22-24H,9H2,1H3/t12-/m1/s1
InChIKeyMFCQELLWFNXMOU-GFCCVEGCSA-N
XLogP4.33
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one
CID 101338138
3-naphthalen-1-ylbutanoic acid
CID 43211329
benzyl (3R)-3-naphthalen-1-ylbutanoate
CID 170621952
5-naphthalen-1-ylhex-1-yn-3-one;1,3-xylene
CID 159655947
3,3,3-trideuterio-2-naphthalen-1-ylpropan-1-ol
CID 169444620
[(1R)-1-naphthalen-1-ylethyl] acetate
CID 13082477
(4S)-4-naphthalen-1-ylpentanal
CID 10774914
3-naphthalen-1-ylpentane-2,4-diol
CID 140608407
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
3,5-dichloro-4-hydroxy-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 59038441
1-[(2,3-dihydroxynaphthalen-1-yl)-naphthalen-1-ylmethyl]naphthalene-2,3-diol
CID 161485171
1-naphthalen-1-ylethyl carbamate
CID 14959373

Frequently Asked Questions

What is the IUPAC name of (3R)-3-naphthalen-1-yl-1-(3,4,5-trihydroxyphenyl)butan-1-one?
The IUPAC name of (3R)-3-naphthalen-1-yl-1-(3,4,5-trihydroxyphenyl)butan-1-one (CID 159548668) is (3R)-3-naphthalen-1-yl-1-(3,4,5-trihydroxyphenyl)butan-1-one.
What is the SMILES notation for (3R)-3-naphthalen-1-yl-1-(3,4,5-trihydroxyphenyl)butan-1-one?
The canonical SMILES for (3R)-3-naphthalen-1-yl-1-(3,4,5-trihydroxyphenyl)butan-1-one is C[C@H](CC(=O)c1cc(O)c(O)c(O)c1)c1cccc2ccccc12.
What is the InChIKey of (3R)-3-naphthalen-1-yl-1-(3,4,5-trihydroxyphenyl)butan-1-one?
The InChIKey is MFCQELLWFNXMOU-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18O4/c1-12(15-8-4-6-13-5-2-3-7-16(13)15)9-17(21)14-10-18(22)20(24)19(23)11-14/h2-8,10-12,22-24H,9H2,1H3/t12-/m1/s1.
What are the key properties of (3R)-3-naphthalen-1-yl-1-(3,4,5-trihydroxyphenyl)butan-1-one?
(3R)-3-naphthalen-1-yl-1-(3,4,5-trihydroxyphenyl)butan-1-one has a molecular weight of 322.36 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-naphthalen-1-yl-1-(3,4,5-trihydroxyphenyl)butan-1-one is sourced from PubChem (CID 159548668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).