2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]-3-oxocyclohexen-1-yl] acetate

C52H64N2O5S2 — CID 162227222

IUPAC2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]-3-oxocyclohexen-1-yl] acetate
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccc(C)cn2)CC1=O.CCc1cc(C)cc(CC)c1C1=C(OC(C)=O)CC(CCSc2ccc(C)cn2)CC1=O
InChIInChI=1S/C27H33NO3S.C25H31NO2S/c1-6-21-12-18(4)13-22(7-2)26(21)27-23(30)14-20(15-24(27)31-19(5)29)10-11-32-25-9-8-17(3)16-28-25;1-5-19-11-17(4)12-20(6-2)24(19)25-21(27)13-18(14-22(25)28)9-10-29-23-8-7-16(3)15-26-23/h8-9,12-13,16,20H,6-7,10-11,14-15H2,1-5H3;7-8,11-12,15,18,27H,5-6,9-10,13-14H2,1-4H3
InChIKeyZUXNVYWPHWTAQB-UHFFFAOYSA-N
MW861.23 g/mol
LogP12.51
Rot. Bonds15

About 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]-3-oxocyclohexen-1-yl] acetate

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]-3-oxocyclohexen-1-yl] acetate (PubChem CID 162227222) has the molecular formula C52H64N2O5S2 and a molecular weight of 861.23 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]-3-oxocyclohexen-1-yl] acetate.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]-3-oxocyclohexen-1-yl] acetate
PubChem CID162227222
Molecular FormulaC52H64N2O5S2
Molecular Weight861.23 g/mol
Exact Mass860.43
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]-3-oxocyclohexen-1-yl] acetate
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccc(C)cn2)CC1=O.CCc1cc(C)cc(CC)c1C1=C(OC(C)=O)CC(CCSc2ccc(C)cn2)CC1=O
InChIInChI=1S/C27H33NO3S.C25H31NO2S/c1-6-21-12-18(4)13-22(7-2)26(21)27-23(30)14-20(15-24(27)31-19(5)29)10-11-32-25-9-8-17(3)16-28-25;1-5-19-11-17(4)12-20(6-2)24(19)25-21(27)13-18(14-22(25)28)9-10-29-23-8-7-16(3)15-26-23/h8-9,12-13,16,20H,6-7,10-11,14-15H2,1-5H3;7-8,11-12,15,18,27H,5-6,9-10,13-14H2,1-4H3
InChIKeyZUXNVYWPHWTAQB-UHFFFAOYSA-N
XLogP12.51
TPSA106.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.23
LogP ≤ 512.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]-3-oxocyclohexen-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]-3-oxocyclohexen-1-yl] acetate?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]-3-oxocyclohexen-1-yl] acetate (CID 162227222) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]-3-oxocyclohexen-1-yl] acetate.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]-3-oxocyclohexen-1-yl] acetate?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]-3-oxocyclohexen-1-yl] acetate is CCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccc(C)cn2)CC1=O.CCc1cc(C)cc(CC)c1C1=C(OC(C)=O)CC(CCSc2ccc(C)cn2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]-3-oxocyclohexen-1-yl] acetate?
The InChIKey is ZUXNVYWPHWTAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3S.C25H31NO2S/c1-6-21-12-18(4)13-22(7-2)26(21)27-23(30)14-20(15-24(27)31-19(5)29)10-11-32-25-9-8-17(3)16-28-25;1-5-19-11-17(4)12-20(6-2)24(19)25-21(27)13-18(14-22(25)28)9-10-29-23-8-7-16(3)15-26-23/h8-9,12-13,16,20H,6-7,10-11,14-15H2,1-5H3;7-8,11-12,15,18,27H,5-6,9-10,13-14H2,1-4H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]-3-oxocyclohexen-1-yl] acetate?
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]-3-oxocyclohexen-1-yl] acetate has a molecular weight of 861.23 g/mol, XLogP of 12.51, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]cyclohex-2-en-1-one;[2-(2,6-diethyl-4-methylphenyl)-5-[2-[(5-methyl-2-pyridinyl)sulfanyl]ethyl]-3-oxocyclohexen-1-yl] acetate is sourced from PubChem (CID 162227222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).