methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-2-hydroxyethoxy]-2-hydroxybenzoate

C21H24O5S — CID 19029756

IUPACmethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-2-hydroxyethoxy]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(OCC(O)c2ccc3c(c2)C(C)(C)CCS3)cc1O
InChIInChI=1S/C21H24O5S/c1-21(2)8-9-27-19-7-4-13(10-16(19)21)18(23)12-26-14-5-6-15(17(22)11-14)20(24)25-3/h4-7,10-11,18,22-23H,8-9,12H2,1-3H3
InChIKeyHINBOPYCGSTJMR-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.06
Rot. Bonds5

About methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-2-hydroxyethoxy]-2-hydroxybenzoate

methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-2-hydroxyethoxy]-2-hydroxybenzoate (PubChem CID 19029756) has the molecular formula C21H24O5S and a molecular weight of 388.49 g/mol. Its IUPAC name is methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-2-hydroxyethoxy]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-2-hydroxyethoxy]-2-hydroxybenzoate
PubChem CID19029756
Molecular FormulaC21H24O5S
Molecular Weight388.49 g/mol
Exact Mass388.13
IUPAC Namemethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-2-hydroxyethoxy]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(OCC(O)c2ccc3c(c2)C(C)(C)CCS3)cc1O
InChIInChI=1S/C21H24O5S/c1-21(2)8-9-27-19-7-4-13(10-16(19)21)18(23)12-26-14-5-6-15(17(22)11-14)20(24)25-3/h4-7,10-11,18,22-23H,8-9,12H2,1-3H3
InChIKeyHINBOPYCGSTJMR-UHFFFAOYSA-N
XLogP4.06
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-2-hydroxyethoxy]-2-hydroxybenzoate with MolForge

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Related Compounds

methyl 4-(2,3-dihydroxypropoxy)-2-hydroxybenzoate
CID 44521947
4-[2-[3-(1-adamantyl)-4-methoxyphenyl]-2-hydroxyethoxy]-2-hydroxybenzoic acid
CID 10225137
methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-(hydroxymethyl)benzoate
CID 137404740
methyl 2-amino-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 130417672
4-[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid;methane
CID 158915208
2-hydroxy-4-[2-methylsulfonyloxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid
CID 57311726
methyl 2-hydroxy-4-(2-hydroxyethoxy)benzoate
CID 586358
methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate
CID 130417701
bis[4-(2,3-dihydroxypropoxy)-2-hydroxyphenyl]methanone
CID 86172123
benzyl 2-hydroxy-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxymethoxy]benzoate
CID 67808421
(2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)heptan-1-ol
CID 129388058
methyl 4-[(1R)-1-hydroxy-2-methoxyethyl]-2-methoxybenzoate
CID 135189064

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-2-hydroxyethoxy]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-2-hydroxyethoxy]-2-hydroxybenzoate (CID 19029756) is methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-2-hydroxyethoxy]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-2-hydroxyethoxy]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-2-hydroxyethoxy]-2-hydroxybenzoate is COC(=O)c1ccc(OCC(O)c2ccc3c(c2)C(C)(C)CCS3)cc1O.
What is the InChIKey of methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-2-hydroxyethoxy]-2-hydroxybenzoate?
The InChIKey is HINBOPYCGSTJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5S/c1-21(2)8-9-27-19-7-4-13(10-16(19)21)18(23)12-26-14-5-6-15(17(22)11-14)20(24)25-3/h4-7,10-11,18,22-23H,8-9,12H2,1-3H3.
What are the key properties of methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-2-hydroxyethoxy]-2-hydroxybenzoate?
methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-2-hydroxyethoxy]-2-hydroxybenzoate has a molecular weight of 388.49 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-2-hydroxyethoxy]-2-hydroxybenzoate is sourced from PubChem (CID 19029756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).