5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one

C31H34O3S — CID 54687984

IUPAC5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCC(C)c1ccc(C(C)C)c(SC2=C(O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C31H34O3S/c1-21(2)24-15-16-26(22(3)4)28(19-24)35-29-27(32)20-31(34-30(29)33,25-13-9-6-10-14-25)18-17-23-11-7-5-8-12-23/h5-16,19,21-22,32H,17-18,20H2,1-4H3
InChIKeyRMOMZZTYOZNSBV-UHFFFAOYSA-N
MW486.68 g/mol
LogP8.27
Rot. Bonds8

About 5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one

5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (PubChem CID 54687984) has the molecular formula C31H34O3S and a molecular weight of 486.68 g/mol. Its IUPAC name is 5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.

Molecular Properties

Compound Name5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
PubChem CID54687984
Molecular FormulaC31H34O3S
Molecular Weight486.68 g/mol
Exact Mass486.22
IUPAC Name5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCC(C)c1ccc(C(C)C)c(SC2=C(O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C31H34O3S/c1-21(2)24-15-16-26(22(3)4)28(19-24)35-29-27(32)20-31(34-30(29)33,25-13-9-6-10-14-25)18-17-23-11-7-5-8-12-23/h5-16,19,21-22,32H,17-18,20H2,1-4H3
InChIKeyRMOMZZTYOZNSBV-UHFFFAOYSA-N
XLogP8.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The IUPAC name of 5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (CID 54687984) is 5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.
What is the SMILES notation for 5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The canonical SMILES for 5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one is CC(C)c1ccc(C(C)C)c(SC2=C(O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)c1.
What is the InChIKey of 5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The InChIKey is RMOMZZTYOZNSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O3S/c1-21(2)24-15-16-26(22(3)4)28(19-24)35-29-27(32)20-31(34-30(29)33,25-13-9-6-10-14-25)18-17-23-11-7-5-8-12-23/h5-16,19,21-22,32H,17-18,20H2,1-4H3.
What are the key properties of 5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one has a molecular weight of 486.68 g/mol, XLogP of 8.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-di(propan-2-yl)phenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one is sourced from PubChem (CID 54687984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).