ethyl 3-[(6-hydroxy-2,2,5,7,8-pentamethyl-3,4-dihydrochromen-4-yl)sulfanyl]propanoate

C19H28O4S — CID 101261697

IUPACethyl 3-[(6-hydroxy-2,2,5,7,8-pentamethyl-3,4-dihydrochromen-4-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSC1CC(C)(C)Oc2c(C)c(C)c(O)c(C)c21
InChIInChI=1S/C19H28O4S/c1-7-22-15(20)8-9-24-14-10-19(5,6)23-18-12(3)11(2)17(21)13(4)16(14)18/h14,21H,7-10H2,1-6H3
InChIKeyURTBXUCRYTXTND-UHFFFAOYSA-N
MW352.50 g/mol
LogP4.61
Rot. Bonds5

About ethyl 3-[(6-hydroxy-2,2,5,7,8-pentamethyl-3,4-dihydrochromen-4-yl)sulfanyl]propanoate

ethyl 3-[(6-hydroxy-2,2,5,7,8-pentamethyl-3,4-dihydrochromen-4-yl)sulfanyl]propanoate (PubChem CID 101261697) has the molecular formula C19H28O4S and a molecular weight of 352.50 g/mol. Its IUPAC name is ethyl 3-[(6-hydroxy-2,2,5,7,8-pentamethyl-3,4-dihydrochromen-4-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(6-hydroxy-2,2,5,7,8-pentamethyl-3,4-dihydrochromen-4-yl)sulfanyl]propanoate
PubChem CID101261697
Molecular FormulaC19H28O4S
Molecular Weight352.50 g/mol
Exact Mass352.17
IUPAC Nameethyl 3-[(6-hydroxy-2,2,5,7,8-pentamethyl-3,4-dihydrochromen-4-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSC1CC(C)(C)Oc2c(C)c(C)c(O)c(C)c21
InChIInChI=1S/C19H28O4S/c1-7-22-15(20)8-9-24-14-10-19(5,6)23-18-12(3)11(2)17(21)13(4)16(14)18/h14,21H,7-10H2,1-6H3
InChIKeyURTBXUCRYTXTND-UHFFFAOYSA-N
XLogP4.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[(6-hydroxy-2,2,5,7,8-pentamethyl-3,4-dihydrochromen-4-yl)sulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(3-ethoxycarbonyl-6-hydroxy-5,7,8-trimethyl-2-oxo-3,4-dihydrochromen-4-yl)-6-hydroxy-5,7,8-trimethyl-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 134834079
methyl 5-hydroxy-2,2,4,6,7-pentamethyl-3H-1-benzofuran-3-carboxylate
CID 10355440
ethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate
CID 54474466
ethyl 3-(4-aminocyclohexyl)sulfanylpropanoate
CID 134086081
ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
ethyl 2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-hydroxyacetate
CID 81137214
ethyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517212
7-hydroxy-2,3a,5,6,8-pentamethyl-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-1-one
CID 142093816
3-(methoxymethyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol
CID 142223313
5,7,8-trimethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4,6-diol
CID 69055305

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-hydroxy-2,2,5,7,8-pentamethyl-3,4-dihydrochromen-4-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 3-[(6-hydroxy-2,2,5,7,8-pentamethyl-3,4-dihydrochromen-4-yl)sulfanyl]propanoate (CID 101261697) is ethyl 3-[(6-hydroxy-2,2,5,7,8-pentamethyl-3,4-dihydrochromen-4-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[(6-hydroxy-2,2,5,7,8-pentamethyl-3,4-dihydrochromen-4-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[(6-hydroxy-2,2,5,7,8-pentamethyl-3,4-dihydrochromen-4-yl)sulfanyl]propanoate is CCOC(=O)CCSC1CC(C)(C)Oc2c(C)c(C)c(O)c(C)c21.
What is the InChIKey of ethyl 3-[(6-hydroxy-2,2,5,7,8-pentamethyl-3,4-dihydrochromen-4-yl)sulfanyl]propanoate?
The InChIKey is URTBXUCRYTXTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4S/c1-7-22-15(20)8-9-24-14-10-19(5,6)23-18-12(3)11(2)17(21)13(4)16(14)18/h14,21H,7-10H2,1-6H3.
What are the key properties of ethyl 3-[(6-hydroxy-2,2,5,7,8-pentamethyl-3,4-dihydrochromen-4-yl)sulfanyl]propanoate?
ethyl 3-[(6-hydroxy-2,2,5,7,8-pentamethyl-3,4-dihydrochromen-4-yl)sulfanyl]propanoate has a molecular weight of 352.50 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-hydroxy-2,2,5,7,8-pentamethyl-3,4-dihydrochromen-4-yl)sulfanyl]propanoate is sourced from PubChem (CID 101261697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).