9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;methyl 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoate

C78H102O12S3 — CID 158235620

IUPAC9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;methyl 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoate
SMILESCC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCCCCCCC(=O)O.COC(=O)CCCCCCCCC1c2ccc(O)cc2SCC1(C)c1ccc(O)cc1.COc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCCCC(=O)O)cc1
InChIInChI=1S/C27H36O4S.C26H34O4S.C25H32O4S/c1-27(20-12-14-21(30-2)15-13-20)19-32-25-18-22(31-3)16-17-23(25)24(27)10-8-6-4-5-7-9-11-26(28)29;1-26(19-11-13-20(27)14-12-19)18-31-24-17-21(28)15-16-22(24)23(26)9-7-5-3-4-6-8-10-25(29)30-2;1-25(18-10-12-19(26)13-11-18)17-30-23-16-20(27)14-15-21(23)22(25)8-6-4-2-3-5-7-9-24(28)29/h12-18,24H,4-11,19H2,1-3H3,(H,28,29);11-17,23,27-28H,3-10,18H2,1-2H3;10-16,22,26-27H,2-9,17H2,1H3,(H,28,29)
InChIKeyGEXQJCHCELQCAU-UHFFFAOYSA-N
MW1327.86 g/mol
LogP20.05
Rot. Bonds32

About 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;methyl 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoate

9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;methyl 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoate (PubChem CID 158235620) has the molecular formula C78H102O12S3 and a molecular weight of 1327.86 g/mol. Its IUPAC name is 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;methyl 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoate.

Molecular Properties

Compound Name9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;methyl 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoate
PubChem CID158235620
Molecular FormulaC78H102O12S3
Molecular Weight1327.86 g/mol
Exact Mass1326.65
IUPAC Name9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;methyl 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoate
SMILESCC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCCCCCCC(=O)O.COC(=O)CCCCCCCCC1c2ccc(O)cc2SCC1(C)c1ccc(O)cc1.COc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCCCC(=O)O)cc1
InChIInChI=1S/C27H36O4S.C26H34O4S.C25H32O4S/c1-27(20-12-14-21(30-2)15-13-20)19-32-25-18-22(31-3)16-17-23(25)24(27)10-8-6-4-5-7-9-11-26(28)29;1-26(19-11-13-20(27)14-12-19)18-31-24-17-21(28)15-16-22(24)23(26)9-7-5-3-4-6-8-10-25(29)30-2;1-25(18-10-12-19(26)13-11-18)17-30-23-16-20(27)14-15-21(23)22(25)8-6-4-2-3-5-7-9-24(28)29/h12-18,24H,4-11,19H2,1-3H3,(H,28,29);11-17,23,27-28H,3-10,18H2,1-2H3;10-16,22,26-27H,2-9,17H2,1H3,(H,28,29)
InChIKeyGEXQJCHCELQCAU-UHFFFAOYSA-N
XLogP20.05
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001327.86
LogP ≤ 520.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;methyl 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoate with MolForge

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Related Compounds

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
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
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
8-[7-Methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)octanoic acid
CID 22033034
6,6,7,7,7-Pentafluoro-2-[4-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]butyl]heptanoic acid
CID 22033076
6,6,7,7,7-Pentafluoro-2-[3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]propyl]heptanoic acid
CID 22033225
9-[4-[7-Hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]phenoxy]-2-(4,4,5,5,5-pentafluoropentyl)nonanoic acid
CID 22033251

Frequently Asked Questions

What is the IUPAC name of 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;methyl 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoate?
The IUPAC name of 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;methyl 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoate (CID 158235620) is 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;methyl 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoate.
What is the SMILES notation for 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;methyl 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoate?
The canonical SMILES for 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;methyl 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoate is CC1(c2ccc(O)cc2)CSc2cc(O)ccc2C1CCCCCCCCC(=O)O.COC(=O)CCCCCCCCC1c2ccc(O)cc2SCC1(C)c1ccc(O)cc1.COc1ccc(C2(C)CSc3cc(OC)ccc3C2CCCCCCCCC(=O)O)cc1.
What is the InChIKey of 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;methyl 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoate?
The InChIKey is GEXQJCHCELQCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4S.C26H34O4S.C25H32O4S/c1-27(20-12-14-21(30-2)15-13-20)19-32-25-18-22(31-3)16-17-23(25)24(27)10-8-6-4-5-7-9-11-26(28)29;1-26(19-11-13-20(27)14-12-19)18-31-24-17-21(28)15-16-22(24)23(26)9-7-5-3-4-6-8-10-25(29)30-2;1-25(18-10-12-19(26)13-11-18)17-30-23-16-20(27)14-15-21(23)22(25)8-6-4-2-3-5-7-9-24(28)29/h12-18,24H,4-11,19H2,1-3H3,(H,28,29);11-17,23,27-28H,3-10,18H2,1-2H3;10-16,22,26-27H,2-9,17H2,1H3,(H,28,29).
What are the key properties of 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;methyl 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoate?
9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;methyl 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoate has a molecular weight of 1327.86 g/mol, XLogP of 20.05, 32 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;9-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoic acid;methyl 9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]nonanoate is sourced from PubChem (CID 158235620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).