methyl 8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate;methyl 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate

C52H68O8S2 — CID 157235684

IUPACmethyl 8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate;methyl 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate
SMILESCOC(=O)CCCCCCCC1c2ccc(OC)cc2SCC1(C)c1ccc(OC)cc1.COC(=O)CCCCCCC[C@@H]1c2ccc(O)cc2SC[C@]1(C)c1ccc(O)cc1
InChIInChI=1S/C27H36O4S.C25H32O4S/c1-27(20-12-14-21(29-2)15-13-20)19-32-25-18-22(30-3)16-17-23(25)24(27)10-8-6-5-7-9-11-26(28)31-4;1-25(18-10-12-19(26)13-11-18)17-30-23-16-20(27)14-15-21(23)22(25)8-6-4-3-5-7-9-24(28)29-2/h12-18,24H,5-11,19H2,1-4H3;10-16,22,26-27H,3-9,17H2,1-2H3/t;22-,25-/m.1/s1
InChIKeyAUPLMOWGGJLBSK-DIYQQGESSA-N
MW885.24 g/mol
LogP12.90
Rot. Bonds20

About methyl 8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate;methyl 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate

methyl 8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate;methyl 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate (PubChem CID 157235684) has the molecular formula C52H68O8S2 and a molecular weight of 885.24 g/mol. Its IUPAC name is methyl 8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate;methyl 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate;methyl 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate
PubChem CID157235684
Molecular FormulaC52H68O8S2
Molecular Weight885.24 g/mol
Exact Mass884.44
IUPAC Namemethyl 8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate;methyl 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate
SMILESCOC(=O)CCCCCCCC1c2ccc(OC)cc2SCC1(C)c1ccc(OC)cc1.COC(=O)CCCCCCC[C@@H]1c2ccc(O)cc2SC[C@]1(C)c1ccc(O)cc1
InChIInChI=1S/C27H36O4S.C25H32O4S/c1-27(20-12-14-21(29-2)15-13-20)19-32-25-18-22(30-3)16-17-23(25)24(27)10-8-6-5-7-9-11-26(28)31-4;1-25(18-10-12-19(26)13-11-18)17-30-23-16-20(27)14-15-21(23)22(25)8-6-4-3-5-7-9-24(28)29-2/h12-18,24H,5-11,19H2,1-4H3;10-16,22,26-27H,3-9,17H2,1-2H3/t;22-,25-/m.1/s1
InChIKeyAUPLMOWGGJLBSK-DIYQQGESSA-N
XLogP12.90
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.24
LogP ≤ 512.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate;methyl 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate with MolForge

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Related Compounds

Methyl 10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-[3-(perfluoroethyl)propyl)decanoate
CID 44414081
cis-3-(4-Fluoro-2-methoxyphenyl)-4-(4-hydroxyphenyl)thiochroman-7-yl pivalate
CID 172876482
10-[7-Methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
CID 11422261
ethyl (E)-10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)dec-8-enoate
CID 12043769
ethyl 10-[(3R,4R)-7-methoxy-3-(4-methoxyphenyl)-3-methylthiochroman-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate
CID 12043770
dimethyl 2-{8-[(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methylthiochroman-4-yl]octyl}-2-(4,4,5,5,5-pentafluoropentyl)malonate
CID 12043775
Methyl 11-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate
CID 18544011
Methyl 9,9,10,10,10-pentafluoro-2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]decanoate
CID 18544012
ethyl 10-[(3RS,4RS)-3-ethyl-7-methoxy-3-(4-methoxyphenyl)thiochroman-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)decanoate
CID 18546256
ethyl 10-[(3RS,4RS)-7-methoxy-3-(4-methoxyphenyl)-3-methylthiochroman-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate
CID 18546296
Dimethyl 2-[8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
CID 22033029
2-[8-[7-Methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioic acid
CID 22033031

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate;methyl 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate?
The IUPAC name of methyl 8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate;methyl 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate (CID 157235684) is methyl 8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate;methyl 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate.
What is the SMILES notation for methyl 8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate;methyl 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate?
The canonical SMILES for methyl 8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate;methyl 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate is COC(=O)CCCCCCCC1c2ccc(OC)cc2SCC1(C)c1ccc(OC)cc1.COC(=O)CCCCCCC[C@@H]1c2ccc(O)cc2SC[C@]1(C)c1ccc(O)cc1.
What is the InChIKey of methyl 8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate;methyl 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate?
The InChIKey is AUPLMOWGGJLBSK-DIYQQGESSA-N. The full InChI is InChI=1S/C27H36O4S.C25H32O4S/c1-27(20-12-14-21(29-2)15-13-20)19-32-25-18-22(30-3)16-17-23(25)24(27)10-8-6-5-7-9-11-26(28)31-4;1-25(18-10-12-19(26)13-11-18)17-30-23-16-20(27)14-15-21(23)22(25)8-6-4-3-5-7-9-24(28)29-2/h12-18,24H,5-11,19H2,1-4H3;10-16,22,26-27H,3-9,17H2,1-2H3/t;22-,25-/m.1/s1.
What are the key properties of methyl 8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate;methyl 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate?
methyl 8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate;methyl 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate has a molecular weight of 885.24 g/mol, XLogP of 12.90, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate;methyl 8-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octanoate is sourced from PubChem (CID 157235684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).