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

C46H70O8 — CID 70488457

IUPAC2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]hexadecanedioic acid
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCC(CCCCCCCCCCCCCC(=O)O)(CCC1(C)CCc3c(C)c(O)c(C)c(C)c3O1)C(=O)O)O2
InChIInChI=1S/C46H70O8/c1-30-32(3)41-36(34(5)39(30)49)21-24-44(7,53-41)26-28-46(43(51)52,23-19-17-15-13-11-9-10-12-14-16-18-20-38(47)48)29-27-45(8)25-22-37-35(6)40(50)31(2)33(4)42(37)54-45/h49-50H,9-29H2,1-8H3,(H,47,48)(H,51,52)
InChIKeyWYGUCGFKTSEBQF-UHFFFAOYSA-N
MW751.06 g/mol
LogP11.60
Rot. Bonds21

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

2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]hexadecanedioic acid (PubChem CID 70488457) has the molecular formula C46H70O8 and a molecular weight of 751.06 g/mol. Its IUPAC name is 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]hexadecanedioic acid.

Molecular Properties

Compound Name2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]hexadecanedioic acid
PubChem CID70488457
Molecular FormulaC46H70O8
Molecular Weight751.06 g/mol
Exact Mass750.51
IUPAC Name2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]hexadecanedioic acid
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCC(CCCCCCCCCCCCCC(=O)O)(CCC1(C)CCc3c(C)c(O)c(C)c(C)c3O1)C(=O)O)O2
InChIInChI=1S/C46H70O8/c1-30-32(3)41-36(34(5)39(30)49)21-24-44(7,53-41)26-28-46(43(51)52,23-19-17-15-13-11-9-10-12-14-16-18-20-38(47)48)29-27-45(8)25-22-37-35(6)40(50)31(2)33(4)42(37)54-45/h49-50H,9-29H2,1-8H3,(H,47,48)(H,51,52)
InChIKeyWYGUCGFKTSEBQF-UHFFFAOYSA-N
XLogP11.60
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.06
LogP ≤ 511.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]hexadecanedioic acid?
The IUPAC name of 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]hexadecanedioic acid (CID 70488457) is 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]hexadecanedioic acid.
What is the SMILES notation for 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]hexadecanedioic acid?
The canonical SMILES for 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]hexadecanedioic acid is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCC(CCCCCCCCCCCCCC(=O)O)(CCC1(C)CCc3c(C)c(O)c(C)c(C)c3O1)C(=O)O)O2.
What is the InChIKey of 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]hexadecanedioic acid?
The InChIKey is WYGUCGFKTSEBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H70O8/c1-30-32(3)41-36(34(5)39(30)49)21-24-44(7,53-41)26-28-46(43(51)52,23-19-17-15-13-11-9-10-12-14-16-18-20-38(47)48)29-27-45(8)25-22-37-35(6)40(50)31(2)33(4)42(37)54-45/h49-50H,9-29H2,1-8H3,(H,47,48)(H,51,52).
What are the key properties of 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]hexadecanedioic acid?
2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]hexadecanedioic acid has a molecular weight of 751.06 g/mol, XLogP of 11.60, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]hexadecanedioic acid is sourced from PubChem (CID 70488457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).