methane;6-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoic acid;methyl 6-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoate

C48H62O8S2 — CID 158169523

IUPACmethane;6-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoic acid;methyl 6-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoate
SMILESC.COC(=O)CCCCC[C@@H]1c2ccc(O)cc2SC[C@]1(C)c1ccc(O)cc1.COc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCC(=O)O)cc1
InChIInChI=1S/C24H30O4S.C23H28O4S.CH4/c1-24(17-9-11-18(27-2)12-10-17)16-29-22-15-19(28-3)13-14-20(22)21(24)7-5-4-6-8-23(25)26;1-23(16-8-10-17(24)11-9-16)15-28-21-14-18(25)12-13-19(21)20(23)6-4-3-5-7-22(26)27-2;/h9-15,21H,4-8,16H2,1-3H3,(H,25,26);8-14,20,24-25H,3-7,15H2,1-2H3;1H4/t;20-,23-;/m.1./s1
InChIKeyFXGVNFWUSRWWEZ-MYWXIWJMSA-N
MW831.15 g/mol
LogP11.89
Rot. Bonds16

About methane;6-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoic acid;methyl 6-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoate

methane;6-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoic acid;methyl 6-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoate (PubChem CID 158169523) has the molecular formula C48H62O8S2 and a molecular weight of 831.15 g/mol. Its IUPAC name is methane;6-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoic acid;methyl 6-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoate.

Molecular Properties

Compound Namemethane;6-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoic acid;methyl 6-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoate
PubChem CID158169523
Molecular FormulaC48H62O8S2
Molecular Weight831.15 g/mol
Exact Mass830.39
IUPAC Namemethane;6-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoic acid;methyl 6-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoate
SMILESC.COC(=O)CCCCC[C@@H]1c2ccc(O)cc2SC[C@]1(C)c1ccc(O)cc1.COc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCC(=O)O)cc1
InChIInChI=1S/C24H30O4S.C23H28O4S.CH4/c1-24(17-9-11-18(27-2)12-10-17)16-29-22-15-19(28-3)13-14-20(22)21(24)7-5-4-6-8-23(25)26;1-23(16-8-10-17(24)11-9-16)15-28-21-14-18(25)12-13-19(21)20(23)6-4-3-5-7-22(26)27-2;/h9-15,21H,4-8,16H2,1-3H3,(H,25,26);8-14,20,24-25H,3-7,15H2,1-2H3;1H4/t;20-,23-;/m.1./s1
InChIKeyFXGVNFWUSRWWEZ-MYWXIWJMSA-N
XLogP11.89
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.15
LogP ≤ 511.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methane;6-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoic acid;methyl 6-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoate 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 methane;6-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoic acid;methyl 6-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoate?
The IUPAC name of methane;6-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoic acid;methyl 6-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoate (CID 158169523) is methane;6-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoic acid;methyl 6-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoate.
What is the SMILES notation for methane;6-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoic acid;methyl 6-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoate?
The canonical SMILES for methane;6-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoic acid;methyl 6-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoate is C.COC(=O)CCCCC[C@@H]1c2ccc(O)cc2SC[C@]1(C)c1ccc(O)cc1.COc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCC(=O)O)cc1.
What is the InChIKey of methane;6-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoic acid;methyl 6-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoate?
The InChIKey is FXGVNFWUSRWWEZ-MYWXIWJMSA-N. The full InChI is InChI=1S/C24H30O4S.C23H28O4S.CH4/c1-24(17-9-11-18(27-2)12-10-17)16-29-22-15-19(28-3)13-14-20(22)21(24)7-5-4-6-8-23(25)26;1-23(16-8-10-17(24)11-9-16)15-28-21-14-18(25)12-13-19(21)20(23)6-4-3-5-7-22(26)27-2;/h9-15,21H,4-8,16H2,1-3H3,(H,25,26);8-14,20,24-25H,3-7,15H2,1-2H3;1H4/t;20-,23-;/m.1./s1.
What are the key properties of methane;6-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoic acid;methyl 6-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoate?
methane;6-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoic acid;methyl 6-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoate has a molecular weight of 831.15 g/mol, XLogP of 11.89, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;6-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoic acid;methyl 6-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]hexanoate is sourced from PubChem (CID 158169523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).