[4-[(4-methoxyphenyl)methyl]phenyl] acetate;S-[8-[[4-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl]cyclohexyl]methoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate

C47H64O6S2 — CID 91087711

IUPAC[4-[(4-methoxyphenyl)methyl]phenyl] acetate;S-[8-[[4-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl]cyclohexyl]methoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate
SMILESCOc1ccc(Cc2ccc(OC(C)=O)cc2)cc1.CSC1CC2C3CC(OCC4CCC(COC5CC6CC5C5CC(SC(C)=O)CC65)CC4)C(C3)C2C1
InChIInChI=1S/C31H48O3S2.C16H16O3/c1-17(32)36-23-13-25-21-8-29(27(25)14-23)31(10-21)34-16-19-5-3-18(4-6-19)15-33-30-9-20-7-28(30)26-12-22(35-2)11-24(20)26;1-12(17)19-16-9-5-14(6-10-16)11-13-3-7-15(18-2)8-4-13/h18-31H,3-16H2,1-2H3;3-10H,11H2,1-2H3
InChIKeyBBMQLTYGRQDFMZ-UHFFFAOYSA-N
MW789.16 g/mol
LogP10.29
Rot. Bonds12

About [4-[(4-methoxyphenyl)methyl]phenyl] acetate;S-[8-[[4-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl]cyclohexyl]methoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate

[4-[(4-methoxyphenyl)methyl]phenyl] acetate;S-[8-[[4-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl]cyclohexyl]methoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate (PubChem CID 91087711) has the molecular formula C47H64O6S2 and a molecular weight of 789.16 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)methyl]phenyl] acetate;S-[8-[[4-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl]cyclohexyl]methoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)methyl]phenyl] acetate;S-[8-[[4-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl]cyclohexyl]methoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate
PubChem CID91087711
Molecular FormulaC47H64O6S2
Molecular Weight789.16 g/mol
Exact Mass788.41
IUPAC Name[4-[(4-methoxyphenyl)methyl]phenyl] acetate;S-[8-[[4-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl]cyclohexyl]methoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate
SMILESCOc1ccc(Cc2ccc(OC(C)=O)cc2)cc1.CSC1CC2C3CC(OCC4CCC(COC5CC6CC5C5CC(SC(C)=O)CC65)CC4)C(C3)C2C1
InChIInChI=1S/C31H48O3S2.C16H16O3/c1-17(32)36-23-13-25-21-8-29(27(25)14-23)31(10-21)34-16-19-5-3-18(4-6-19)15-33-30-9-20-7-28(30)26-12-22(35-2)11-24(20)26;1-12(17)19-16-9-5-14(6-10-16)11-13-3-7-15(18-2)8-4-13/h18-31H,3-16H2,1-2H3;3-10H,11H2,1-2H3
InChIKeyBBMQLTYGRQDFMZ-UHFFFAOYSA-N
XLogP10.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.16
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [4-[(4-methoxyphenyl)methyl]phenyl] acetate;S-[8-[[4-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl]cyclohexyl]methoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)methyl]phenyl] acetate;S-[8-[[4-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl]cyclohexyl]methoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate?
The IUPAC name of [4-[(4-methoxyphenyl)methyl]phenyl] acetate;S-[8-[[4-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl]cyclohexyl]methoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate (CID 91087711) is [4-[(4-methoxyphenyl)methyl]phenyl] acetate;S-[8-[[4-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl]cyclohexyl]methoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate.
What is the SMILES notation for [4-[(4-methoxyphenyl)methyl]phenyl] acetate;S-[8-[[4-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl]cyclohexyl]methoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate?
The canonical SMILES for [4-[(4-methoxyphenyl)methyl]phenyl] acetate;S-[8-[[4-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl]cyclohexyl]methoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate is COc1ccc(Cc2ccc(OC(C)=O)cc2)cc1.CSC1CC2C3CC(OCC4CCC(COC5CC6CC5C5CC(SC(C)=O)CC65)CC4)C(C3)C2C1.
What is the InChIKey of [4-[(4-methoxyphenyl)methyl]phenyl] acetate;S-[8-[[4-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl]cyclohexyl]methoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate?
The InChIKey is BBMQLTYGRQDFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O3S2.C16H16O3/c1-17(32)36-23-13-25-21-8-29(27(25)14-23)31(10-21)34-16-19-5-3-18(4-6-19)15-33-30-9-20-7-28(30)26-12-22(35-2)11-24(20)26;1-12(17)19-16-9-5-14(6-10-16)11-13-3-7-15(18-2)8-4-13/h18-31H,3-16H2,1-2H3;3-10H,11H2,1-2H3.
What are the key properties of [4-[(4-methoxyphenyl)methyl]phenyl] acetate;S-[8-[[4-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl]cyclohexyl]methoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate?
[4-[(4-methoxyphenyl)methyl]phenyl] acetate;S-[8-[[4-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl]cyclohexyl]methoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate has a molecular weight of 789.16 g/mol, XLogP of 10.29, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)methyl]phenyl] acetate;S-[8-[[4-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl]cyclohexyl]methoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate is sourced from PubChem (CID 91087711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).