2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-5-naphthalen-2-ylsulfanyl-3H-pyran-6-one

C28H28O4S — CID 54689543

IUPAC2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-5-naphthalen-2-ylsulfanyl-3H-pyran-6-one
SMILESO=C1OC(CCc2ccc(O)cc2)(C2CCCC2)CC(O)=C1Sc1ccc2ccccc2c1
InChIInChI=1S/C28H28O4S/c29-23-12-9-19(10-13-23)15-16-28(22-7-3-4-8-22)18-25(30)26(27(31)32-28)33-24-14-11-20-5-1-2-6-21(20)17-24/h1-2,5-6,9-14,17,22,29-30H,3-4,7-8,15-16,18H2
InChIKeyBHNCHWDFKSDXBD-UHFFFAOYSA-N
MW460.60 g/mol
LogP6.92
Rot. Bonds6

About 2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-5-naphthalen-2-ylsulfanyl-3H-pyran-6-one

2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-5-naphthalen-2-ylsulfanyl-3H-pyran-6-one (PubChem CID 54689543) has the molecular formula C28H28O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-5-naphthalen-2-ylsulfanyl-3H-pyran-6-one.

Molecular Properties

Compound Name2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-5-naphthalen-2-ylsulfanyl-3H-pyran-6-one
PubChem CID54689543
Molecular FormulaC28H28O4S
Molecular Weight460.60 g/mol
Exact Mass460.17
IUPAC Name2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-5-naphthalen-2-ylsulfanyl-3H-pyran-6-one
SMILESO=C1OC(CCc2ccc(O)cc2)(C2CCCC2)CC(O)=C1Sc1ccc2ccccc2c1
InChIInChI=1S/C28H28O4S/c29-23-12-9-19(10-13-23)15-16-28(22-7-3-4-8-22)18-25(30)26(27(31)32-28)33-24-14-11-20-5-1-2-6-21(20)17-24/h1-2,5-6,9-14,17,22,29-30H,3-4,7-8,15-16,18H2
InChIKeyBHNCHWDFKSDXBD-UHFFFAOYSA-N
XLogP6.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-2-cyclopropyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-3H-pyran-6-one
CID 54688088
5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one
CID 54713183
(2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one
CID 54688037
6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione
CID 10238232
2-[2-(4-amino-2-methylphenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one
CID 54688045
4-(naphthalen-2-ylmethylsulfanyl)phenol
CID 175432279
methyl 5-[[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1,2,4-triazole-3-carboxylate
CID 58762488
2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3H-benzimidazole-5-carboxylic acid
CID 54689557
2-cyclopentyl-2-(2-cyclopentylethyl)-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
CID 58762704
N-[5-tert-butyl-3-[6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl]benzenesulfonamide
CID 91610694
2-cyclopentyl-2-[2-(2,4-dimethoxy-5-methylphenyl)ethyl]-4-hydroxy-5-(1,3-thiazol-2-ylsulfanyl)-3H-pyran-6-one
CID 142828012
6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione
CID 10309784

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-5-naphthalen-2-ylsulfanyl-3H-pyran-6-one?
The IUPAC name of 2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-5-naphthalen-2-ylsulfanyl-3H-pyran-6-one (CID 54689543) is 2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-5-naphthalen-2-ylsulfanyl-3H-pyran-6-one.
What is the SMILES notation for 2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-5-naphthalen-2-ylsulfanyl-3H-pyran-6-one?
The canonical SMILES for 2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-5-naphthalen-2-ylsulfanyl-3H-pyran-6-one is O=C1OC(CCc2ccc(O)cc2)(C2CCCC2)CC(O)=C1Sc1ccc2ccccc2c1.
What is the InChIKey of 2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-5-naphthalen-2-ylsulfanyl-3H-pyran-6-one?
The InChIKey is BHNCHWDFKSDXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O4S/c29-23-12-9-19(10-13-23)15-16-28(22-7-3-4-8-22)18-25(30)26(27(31)32-28)33-24-14-11-20-5-1-2-6-21(20)17-24/h1-2,5-6,9-14,17,22,29-30H,3-4,7-8,15-16,18H2.
What are the key properties of 2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-5-naphthalen-2-ylsulfanyl-3H-pyran-6-one?
2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-5-naphthalen-2-ylsulfanyl-3H-pyran-6-one has a molecular weight of 460.60 g/mol, XLogP of 6.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-5-naphthalen-2-ylsulfanyl-3H-pyran-6-one is sourced from PubChem (CID 54689543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).