2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate;6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid

C36H56N2O9 — CID 159775431

IUPAC2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate;6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCN(C)CCO.Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2.Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)OCCN(C)C)O2
InChIInChI=1S/C18H27NO4.C14H18O4.C4H11NO/c1-11-12(2)16-14(13(3)15(11)20)7-8-18(4,23-16)17(21)22-10-9-19(5)6;1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17;1-5(2)3-4-6/h20H,7-10H2,1-6H3;15H,5-6H2,1-4H3,(H,16,17);6H,3-4H2,1-2H3
InChIKeyNGRDNIHHPFFSMU-UHFFFAOYSA-N
MW660.85 g/mol
LogP4.53
Rot. Bonds7

About 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate;6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid

2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate;6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid (PubChem CID 159775431) has the molecular formula C36H56N2O9 and a molecular weight of 660.85 g/mol. Its IUPAC name is 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate;6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate;6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
PubChem CID159775431
Molecular FormulaC36H56N2O9
Molecular Weight660.85 g/mol
Exact Mass660.40
IUPAC Name2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate;6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCN(C)CCO.Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2.Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)OCCN(C)C)O2
InChIInChI=1S/C18H27NO4.C14H18O4.C4H11NO/c1-11-12(2)16-14(13(3)15(11)20)7-8-18(4,23-16)17(21)22-10-9-19(5)6;1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17;1-5(2)3-4-6/h20H,7-10H2,1-6H3;15H,5-6H2,1-4H3,(H,16,17);6H,3-4H2,1-2H3
InChIKeyNGRDNIHHPFFSMU-UHFFFAOYSA-N
XLogP4.53
TPSA149.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.85
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate;6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid with MolForge

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Related Compounds

2-(4-hydroxyphenyl)ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate
CID 139593914
methyl 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate;2-methylpropyl 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate
CID 158142227
(2S)-6-hydroxy-N-(2-hydroxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
CID 67262914
1-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethanone
CID 59879197
(2R)-6-hydroxy-N',N',2,5,7,8-hexamethyl-3,4-dihydrochromene-2-carbohydrazide
CID 11779110
1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)propan-1-one
CID 145405922
N-(2-aminoethyl)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;hydrochloride
CID 72948200
1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2,2-dimethylpropan-1-one
CID 72523898
1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethanone;methyl propanoate
CID 162758648
(2S)-N-[N'-(3,4-dihydroxyphenyl)carbamimidoyl]-6-hydroxy-N-(2-hydroxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
CID 21056369
(2S)-N-[3-[cyclopropylmethyl(methyl)amino]propyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
CID 134354810
6-(4-hydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
CID 123364993

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate;6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid?
The IUPAC name of 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate;6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid (CID 159775431) is 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate;6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate;6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid?
The canonical SMILES for 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate;6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid is CN(C)CCO.Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2.Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)OCCN(C)C)O2.
What is the InChIKey of 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate;6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid?
The InChIKey is NGRDNIHHPFFSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4.C14H18O4.C4H11NO/c1-11-12(2)16-14(13(3)15(11)20)7-8-18(4,23-16)17(21)22-10-9-19(5)6;1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17;1-5(2)3-4-6/h20H,7-10H2,1-6H3;15H,5-6H2,1-4H3,(H,16,17);6H,3-4H2,1-2H3.
What are the key properties of 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate;6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid?
2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate;6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid has a molecular weight of 660.85 g/mol, XLogP of 4.53, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate;6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 159775431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).