2-(2-carboxyethylsulfanylmethylsulfanylmethyl)-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanoic acid

C37H52O8S2 — CID 88704519

IUPAC2-(2-carboxyethylsulfanylmethylsulfanylmethyl)-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanoic acid
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCC(CCC1(C)CCc3c(C)c(O)c(C)c(C)c3O1)(CSCSCCC(=O)O)C(=O)O)O2
InChIInChI=1S/C37H52O8S2/c1-21-23(3)32-27(25(5)30(21)40)9-12-35(7,44-32)14-16-37(34(42)43,19-47-20-46-18-11-29(38)39)17-15-36(8)13-10-28-26(6)31(41)22(2)24(4)33(28)45-36/h40-41H,9-20H2,1-8H3,(H,38,39)(H,42,43)
InChIKeyYGKIKOUFTZWEIH-UHFFFAOYSA-N
MW688.95 g/mol
LogP8.35
Rot. Bonds14

About 2-(2-carboxyethylsulfanylmethylsulfanylmethyl)-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanoic acid

2-(2-carboxyethylsulfanylmethylsulfanylmethyl)-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanoic acid (PubChem CID 88704519) has the molecular formula C37H52O8S2 and a molecular weight of 688.95 g/mol. Its IUPAC name is 2-(2-carboxyethylsulfanylmethylsulfanylmethyl)-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanoic acid.

Molecular Properties

Compound Name2-(2-carboxyethylsulfanylmethylsulfanylmethyl)-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanoic acid
PubChem CID88704519
Molecular FormulaC37H52O8S2
Molecular Weight688.95 g/mol
Exact Mass688.31
IUPAC Name2-(2-carboxyethylsulfanylmethylsulfanylmethyl)-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanoic acid
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCC(CCC1(C)CCc3c(C)c(O)c(C)c(C)c3O1)(CSCSCCC(=O)O)C(=O)O)O2
InChIInChI=1S/C37H52O8S2/c1-21-23(3)32-27(25(5)30(21)40)9-12-35(7,44-32)14-16-37(34(42)43,19-47-20-46-18-11-29(38)39)17-15-36(8)13-10-28-26(6)31(41)22(2)24(4)33(28)45-36/h40-41H,9-20H2,1-8H3,(H,38,39)(H,42,43)
InChIKeyYGKIKOUFTZWEIH-UHFFFAOYSA-N
XLogP8.35
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.95
LogP ≤ 58.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethylsulfanylmethylsulfanylmethyl)-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanoic acid?
The IUPAC name of 2-(2-carboxyethylsulfanylmethylsulfanylmethyl)-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanoic acid (CID 88704519) is 2-(2-carboxyethylsulfanylmethylsulfanylmethyl)-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanoic acid.
What is the SMILES notation for 2-(2-carboxyethylsulfanylmethylsulfanylmethyl)-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanoic acid?
The canonical SMILES for 2-(2-carboxyethylsulfanylmethylsulfanylmethyl)-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanoic acid is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCC(CCC1(C)CCc3c(C)c(O)c(C)c(C)c3O1)(CSCSCCC(=O)O)C(=O)O)O2.
What is the InChIKey of 2-(2-carboxyethylsulfanylmethylsulfanylmethyl)-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanoic acid?
The InChIKey is YGKIKOUFTZWEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O8S2/c1-21-23(3)32-27(25(5)30(21)40)9-12-35(7,44-32)14-16-37(34(42)43,19-47-20-46-18-11-29(38)39)17-15-36(8)13-10-28-26(6)31(41)22(2)24(4)33(28)45-36/h40-41H,9-20H2,1-8H3,(H,38,39)(H,42,43).
What are the key properties of 2-(2-carboxyethylsulfanylmethylsulfanylmethyl)-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanoic acid?
2-(2-carboxyethylsulfanylmethylsulfanylmethyl)-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanoic acid has a molecular weight of 688.95 g/mol, XLogP of 8.35, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethylsulfanylmethylsulfanylmethyl)-4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanoic acid is sourced from PubChem (CID 88704519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).