(6S)-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione

C28H36O4S — CID 91895593

IUPAC(6S)-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione
SMILESCc1cc(SC2C(=O)C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C28H36O4S/c1-18(2)28(13-12-20-10-8-7-9-11-20)16-23(30)25(26(31)32-28)33-24-14-19(3)21(17-29)15-22(24)27(4,5)6/h7-11,14-15,18,25,29H,12-13,16-17H2,1-6H3/t25?,28-/m0/s1
InChIKeyBUNWGZHAUIAZMC-NMXAJACMSA-N
MW468.66 g/mol
LogP5.79
Rot. Bonds7

About (6S)-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione

(6S)-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione (PubChem CID 91895593) has the molecular formula C28H36O4S and a molecular weight of 468.66 g/mol. Its IUPAC name is (6S)-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name(6S)-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione
PubChem CID91895593
Molecular FormulaC28H36O4S
Molecular Weight468.66 g/mol
Exact Mass468.23
IUPAC Name(6S)-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione
SMILESCc1cc(SC2C(=O)C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C28H36O4S/c1-18(2)28(13-12-20-10-8-7-9-11-20)16-23(30)25(26(31)32-28)33-24-14-19(3)21(17-29)15-22(24)27(4,5)6/h7-11,14-15,18,25,29H,12-13,16-17H2,1-6H3/t25?,28-/m0/s1
InChIKeyBUNWGZHAUIAZMC-NMXAJACMSA-N
XLogP5.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(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
3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-6-cyclopropyl-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-one
CID 91895581
3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-4-hydroxy-6-phenyl-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one
CID 53754215
3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-6-cyclohexyl-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-one
CID 53831752
6-butyl-3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-one
CID 53982218
3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-4-hydroxy-6-[2-(3-hydroxyphenyl)ethyl]-6-phenyl-5,6-dihydro-2H-pyran-2-one
CID 54201437
3-[(2-tert-butyl-5-methylphenyl)sulfanyl]-4-hydroxy-6-phenyl-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one
CID 54475095
3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-one
CID 90907626
3-[(2-tert-butyl-5-methylphenyl)sulfanyl]-6-cyclohexyl-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-one
CID 90947507
3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-methyl-5,6-dihydro-2H-pyran-2-one
CID 54362581
3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-4-hydroxy-6-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-one
CID 54381693

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione?
The IUPAC name of (6S)-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione (CID 91895593) is (6S)-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione.
What is the SMILES notation for (6S)-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for (6S)-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione is Cc1cc(SC2C(=O)C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO.
What is the InChIKey of (6S)-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione?
The InChIKey is BUNWGZHAUIAZMC-NMXAJACMSA-N. The full InChI is InChI=1S/C28H36O4S/c1-18(2)28(13-12-20-10-8-7-9-11-20)16-23(30)25(26(31)32-28)33-24-14-19(3)21(17-29)15-22(24)27(4,5)6/h7-11,14-15,18,25,29H,12-13,16-17H2,1-6H3/t25?,28-/m0/s1.
What are the key properties of (6S)-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione?
(6S)-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione has a molecular weight of 468.66 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 91895593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).