[5-(2,6-diethyl-4-methylphenyl)-2-[1-[(5-methyl-2-pyridinyl)sulfanyl]propan-2-yl]-6-oxo-2,3-dihydropyran-4-yl] ethyl carbonate

C28H35NO5S — CID 118461398

IUPAC[5-(2,6-diethyl-4-methylphenyl)-2-[1-[(5-methyl-2-pyridinyl)sulfanyl]propan-2-yl]-6-oxo-2,3-dihydropyran-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(CC)cc(C)cc2CC)C(=O)OC(C(C)CSc2ccc(C)cn2)C1
InChIInChI=1S/C28H35NO5S/c1-7-20-12-18(5)13-21(8-2)25(20)26-23(34-28(31)32-9-3)14-22(33-27(26)30)19(6)16-35-24-11-10-17(4)15-29-24/h10-13,15,19,22H,7-9,14,16H2,1-6H3
InChIKeyMAUZCFVGMHMSDY-UHFFFAOYSA-N
MW497.66 g/mol
LogP6.45
Rot. Bonds9

About [5-(2,6-diethyl-4-methylphenyl)-2-[1-[(5-methyl-2-pyridinyl)sulfanyl]propan-2-yl]-6-oxo-2,3-dihydropyran-4-yl] ethyl carbonate

[5-(2,6-diethyl-4-methylphenyl)-2-[1-[(5-methyl-2-pyridinyl)sulfanyl]propan-2-yl]-6-oxo-2,3-dihydropyran-4-yl] ethyl carbonate (PubChem CID 118461398) has the molecular formula C28H35NO5S and a molecular weight of 497.66 g/mol. Its IUPAC name is [5-(2,6-diethyl-4-methylphenyl)-2-[1-[(5-methyl-2-pyridinyl)sulfanyl]propan-2-yl]-6-oxo-2,3-dihydropyran-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[5-(2,6-diethyl-4-methylphenyl)-2-[1-[(5-methyl-2-pyridinyl)sulfanyl]propan-2-yl]-6-oxo-2,3-dihydropyran-4-yl] ethyl carbonate
PubChem CID118461398
Molecular FormulaC28H35NO5S
Molecular Weight497.66 g/mol
Exact Mass497.22
IUPAC Name[5-(2,6-diethyl-4-methylphenyl)-2-[1-[(5-methyl-2-pyridinyl)sulfanyl]propan-2-yl]-6-oxo-2,3-dihydropyran-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(CC)cc(C)cc2CC)C(=O)OC(C(C)CSc2ccc(C)cn2)C1
InChIInChI=1S/C28H35NO5S/c1-7-20-12-18(5)13-21(8-2)25(20)26-23(34-28(31)32-9-3)14-22(33-27(26)30)19(6)16-35-24-11-10-17(4)15-29-24/h10-13,15,19,22H,7-9,14,16H2,1-6H3
InChIKeyMAUZCFVGMHMSDY-UHFFFAOYSA-N
XLogP6.45
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(2,6-diethyl-4-methylphenyl)-2-[1-[(5-methyl-2-pyridinyl)sulfanyl]propan-2-yl]-6-oxo-2,3-dihydropyran-4-yl] ethyl carbonate?
The IUPAC name of [5-(2,6-diethyl-4-methylphenyl)-2-[1-[(5-methyl-2-pyridinyl)sulfanyl]propan-2-yl]-6-oxo-2,3-dihydropyran-4-yl] ethyl carbonate (CID 118461398) is [5-(2,6-diethyl-4-methylphenyl)-2-[1-[(5-methyl-2-pyridinyl)sulfanyl]propan-2-yl]-6-oxo-2,3-dihydropyran-4-yl] ethyl carbonate.
What is the SMILES notation for [5-(2,6-diethyl-4-methylphenyl)-2-[1-[(5-methyl-2-pyridinyl)sulfanyl]propan-2-yl]-6-oxo-2,3-dihydropyran-4-yl] ethyl carbonate?
The canonical SMILES for [5-(2,6-diethyl-4-methylphenyl)-2-[1-[(5-methyl-2-pyridinyl)sulfanyl]propan-2-yl]-6-oxo-2,3-dihydropyran-4-yl] ethyl carbonate is CCOC(=O)OC1=C(c2c(CC)cc(C)cc2CC)C(=O)OC(C(C)CSc2ccc(C)cn2)C1.
What is the InChIKey of [5-(2,6-diethyl-4-methylphenyl)-2-[1-[(5-methyl-2-pyridinyl)sulfanyl]propan-2-yl]-6-oxo-2,3-dihydropyran-4-yl] ethyl carbonate?
The InChIKey is MAUZCFVGMHMSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO5S/c1-7-20-12-18(5)13-21(8-2)25(20)26-23(34-28(31)32-9-3)14-22(33-27(26)30)19(6)16-35-24-11-10-17(4)15-29-24/h10-13,15,19,22H,7-9,14,16H2,1-6H3.
What are the key properties of [5-(2,6-diethyl-4-methylphenyl)-2-[1-[(5-methyl-2-pyridinyl)sulfanyl]propan-2-yl]-6-oxo-2,3-dihydropyran-4-yl] ethyl carbonate?
[5-(2,6-diethyl-4-methylphenyl)-2-[1-[(5-methyl-2-pyridinyl)sulfanyl]propan-2-yl]-6-oxo-2,3-dihydropyran-4-yl] ethyl carbonate has a molecular weight of 497.66 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,6-diethyl-4-methylphenyl)-2-[1-[(5-methyl-2-pyridinyl)sulfanyl]propan-2-yl]-6-oxo-2,3-dihydropyran-4-yl] ethyl carbonate is sourced from PubChem (CID 118461398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).