[6-oxo-2-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-4-yl] phenyl carbonate

C31H29F3O5S — CID 144636058

About [6-oxo-2-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-4-yl] phenyl carbonate

[6-oxo-2-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-4-yl] phenyl carbonate (PubChem CID 144636058) has the molecular formula C31H29F3O5S and a molecular weight of 570.63 g/mol. Its IUPAC name is [6-oxo-2-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-4-yl] phenyl carbonate.

Molecular Properties

• Compound Name: [6-oxo-2-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-4-yl] phenyl carbonate
• PubChem CID: 144636058
• Molecular Formula: C31H29F3O5S
• Molecular Weight: 570.63 g/mol
• Exact Mass: 570.17
• IUPAC Name: [6-oxo-2-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-4-yl] phenyl carbonate
• SMILES: Cc1cc(C)c(C2=C(OC(=O)Oc3ccccc3)CC(C(C)CSc3ccc(C(F)(F)F)cc3)OC2=O)c(C)c1
• InChI: InChI=1S/C31H29F3O5S/c1-18-14-19(2)27(20(3)15-18)28-26(39-30(36)37-23-8-6-5-7-9-23)16-25(38-29(28)35)21(4)17-40-24-12-10-22(11-13-24)31(32,33)34/h5-15,21,25H,16-17H2,1-4H3
• InChIKey: MZBBGGMAPVRQDB-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 61.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.63
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-oxo-2-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-4-yl] phenyl carbonate?

The IUPAC name of [6-oxo-2-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-4-yl] phenyl carbonate (CID 144636058) is [6-oxo-2-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-4-yl] phenyl carbonate.

What is the SMILES notation for [6-oxo-2-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-4-yl] phenyl carbonate?

The canonical SMILES for [6-oxo-2-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-4-yl] phenyl carbonate is Cc1cc(C)c(C2=C(OC(=O)Oc3ccccc3)CC(C(C)CSc3ccc(C(F)(F)F)cc3)OC2=O)c(C)c1.

What is the InChIKey of [6-oxo-2-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-4-yl] phenyl carbonate?

The InChIKey is MZBBGGMAPVRQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3O5S/c1-18-14-19(2)27(20(3)15-18)28-26(39-30(36)37-23-8-6-5-7-9-23)16-25(38-29(28)35)21(4)17-40-24-12-10-22(11-13-24)31(32,33)34/h5-15,21,25H,16-17H2,1-4H3.

What are the key properties of [6-oxo-2-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-4-yl] phenyl carbonate?

[6-oxo-2-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-4-yl] phenyl carbonate has a molecular weight of 570.63 g/mol, XLogP of 8.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-oxo-2-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-4-yl] phenyl carbonate is sourced from PubChem (CID 144636058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).