(2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one

C28H36O5S — CID 54686387

IUPAC(2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,29-31H,11-12,15-16H2,1-6H3/t28-/m0/s1
InChIKeyFZMLIYWZNOUIDF-NDEPHWFRSA-N
MW484.66 g/mol
LogP6.33
Rot. Bonds7

About (2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one

(2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one (PubChem CID 54686387) has the molecular formula C28H36O5S and a molecular weight of 484.66 g/mol. Its IUPAC name is (2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one.

Molecular Properties

Compound Name(2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
PubChem CID54686387
Molecular FormulaC28H36O5S
Molecular Weight484.66 g/mol
Exact Mass484.23
IUPAC Name(2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,29-31H,11-12,15-16H2,1-6H3/t28-/m0/s1
InChIKeyFZMLIYWZNOUIDF-NDEPHWFRSA-N
XLogP6.33
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.66
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-2-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-2-propan-2-yl-3H-pyran-6-one
CID 44381223
2H-Pyran-2-one, 3-((2-(1,1-dimethylethyl)-5-methyl-4-((methylsulfonyl)oxy)phenyl)thio)-5,6-dihydro-4-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-6-(1-methylethyl)-
CID 54688491
5-(2-tert-butyl-4-hydroxy-5-methyl-phenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-isopropyl-3H-pyran-6-one
CID 54688859
(S)-3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-phenylsulfanyl)-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-6-isopropyl-5,6-dihydro-pyran-2-one
CID 53634350
3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-(propan-2-yl)-5,6-dihydro-2H-pyran-2-one
CID 53634351
5-[2-tert-butyl-4-(hydroxymethyl)-5-methyl-phenyl]sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)-2-thienyl]ethyl]-2-isopropyl-3H-pyran-6-one
CID 54677017
5-[2-tert-butyl-4-(hydroxymethyl)-5-methyl-phenyl]sulfanyl-4-hydroxy-2-isopropyl-2-[2-(3-thienyl)ethyl]-3H-pyran-6-one
CID 54677025
5-[2-tert-butyl-4-(hydroxymethyl)-5-methyl-phenyl]sulfanyl-4-hydroxy-2-isopropyl-2-[2-(4-methyl-3-thienyl)ethyl]-3H-pyran-6-one
CID 54677055
3-(2-tert-Butyl-4-hydroxymethyl-5-methyl-phenylsulfanyl)4-hydroxy-6-isopropyl-6-(2-thiophen-2-yl-ethyl)-5,6-dihydro-pyran-2-one
CID 54677057
(2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methyl-phenyl]sulfanyl-4-hydroxy-2-isopropyl-2-[2-(3-thienyl)ethyl]-3H-pyran-6-one
CID 54688126
3-(2-tert-Butyl-4-hydroxy-5-methyl-phenylthio)-4-hydroxy-6-isopropyl-6-phenethyl-5,6-dihydro-pyran-2-one
CID 54688092
(+-)-2H-Pyran-2-one, 3-((2-(1,1-dimethylethyl)-5-methyl-4-((methylsulfonyl)oxy)phenyl)thio)-5,6-dihydro-4-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-6-(1-methylethyl)-
CID 54688100

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
The IUPAC name of (2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one (CID 54686387) is (2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one.
What is the SMILES notation for (2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
The canonical SMILES for (2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one is Cc1cc(SC2=C(O)C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO.
What is the InChIKey of (2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
The InChIKey is FZMLIYWZNOUIDF-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H36O5S/c1-17(2)28(12-11-19-7-9-21(30)10-8-19)15-23(31)25(26(32)33-28)34-24-13-18(3)20(16-29)14-22(24)27(4,5)6/h7-10,13-14,17,29-31H,11-12,15-16H2,1-6H3/t28-/m0/s1.
What are the key properties of (2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one?
(2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one has a molecular weight of 484.66 g/mol, XLogP of 6.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one is sourced from PubChem (CID 54686387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).