5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(naphthalen-2-ylmethyl)-2-propyl-3H-pyran-6-one

C27H28O3S — CID 54718229

IUPAC5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(naphthalen-2-ylmethyl)-2-propyl-3H-pyran-6-one
SMILESCCCC1(Cc2ccc3ccccc3c2)CC(O)=C(Sc2cc(C)ccc2C)C(=O)O1
InChIInChI=1S/C27H28O3S/c1-4-13-27(16-20-11-12-21-7-5-6-8-22(21)15-20)17-23(28)25(26(29)30-27)31-24-14-18(2)9-10-19(24)3/h5-12,14-15,28H,4,13,16-17H2,1-3H3
InChIKeyVIPUSDODMKYYKP-UHFFFAOYSA-N
MW432.59 g/mol
LogP7.05
Rot. Bonds6

About 5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(naphthalen-2-ylmethyl)-2-propyl-3H-pyran-6-one

5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(naphthalen-2-ylmethyl)-2-propyl-3H-pyran-6-one (PubChem CID 54718229) has the molecular formula C27H28O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(naphthalen-2-ylmethyl)-2-propyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(naphthalen-2-ylmethyl)-2-propyl-3H-pyran-6-one
PubChem CID54718229
Molecular FormulaC27H28O3S
Molecular Weight432.59 g/mol
Exact Mass432.18
IUPAC Name5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(naphthalen-2-ylmethyl)-2-propyl-3H-pyran-6-one
SMILESCCCC1(Cc2ccc3ccccc3c2)CC(O)=C(Sc2cc(C)ccc2C)C(=O)O1
InChIInChI=1S/C27H28O3S/c1-4-13-27(16-20-11-12-21-7-5-6-8-22(21)15-20)17-23(28)25(26(29)30-27)31-24-14-18(2)9-10-19(24)3/h5-12,14-15,28H,4,13,16-17H2,1-3H3
InChIKeyVIPUSDODMKYYKP-UHFFFAOYSA-N
XLogP7.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-3H-pyran-6-one
CID 100971234
10-tert-butyl-3-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-1-oxaspiro[5.5]undec-3-en-2-one
CID 141085314
ethyl 2-[5-tert-butyl-4-[[4-hydroxy-2,2-bis[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenoxy]acetate
CID 70253780
4'-hydroxy-5'-(5-methyl-2-propan-2-ylphenyl)sulfanylspiro[2,3-dihydro-1H-naphthalene-4,2'-3H-pyran]-6'-one
CID 54708501
2-[(2,5-dimethylphenyl)methyl]naphthalene
CID 101429734
ethane;2-ethylnaphthalene;6-methylnaphthalen-2-ol
CID 143631161
5,5-dipropyloxolane-2,3-dione
CID 54270055
5-[1-(3-aminophenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one
CID 59928575
1-(2,4-dimethylphenyl)sulfanylnaphthalen-2-ol
CID 163902949
(2S)-5-[2-tert-butyl-4-(3,3-dimethylbutanoyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
CID 100971276
[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] sulfamate
CID 54688043
3-(naphthalen-2-ylmethyl)-3-(3-oxobutyl)oxolane-2,4-dione
CID 46848179

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(naphthalen-2-ylmethyl)-2-propyl-3H-pyran-6-one?
The IUPAC name of 5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(naphthalen-2-ylmethyl)-2-propyl-3H-pyran-6-one (CID 54718229) is 5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(naphthalen-2-ylmethyl)-2-propyl-3H-pyran-6-one.
What is the SMILES notation for 5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(naphthalen-2-ylmethyl)-2-propyl-3H-pyran-6-one?
The canonical SMILES for 5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(naphthalen-2-ylmethyl)-2-propyl-3H-pyran-6-one is CCCC1(Cc2ccc3ccccc3c2)CC(O)=C(Sc2cc(C)ccc2C)C(=O)O1.
What is the InChIKey of 5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(naphthalen-2-ylmethyl)-2-propyl-3H-pyran-6-one?
The InChIKey is VIPUSDODMKYYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O3S/c1-4-13-27(16-20-11-12-21-7-5-6-8-22(21)15-20)17-23(28)25(26(29)30-27)31-24-14-18(2)9-10-19(24)3/h5-12,14-15,28H,4,13,16-17H2,1-3H3.
What are the key properties of 5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(naphthalen-2-ylmethyl)-2-propyl-3H-pyran-6-one?
5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(naphthalen-2-ylmethyl)-2-propyl-3H-pyran-6-one has a molecular weight of 432.59 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(naphthalen-2-ylmethyl)-2-propyl-3H-pyran-6-one is sourced from PubChem (CID 54718229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).