1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethanone;methyl propanoate

C19H28O5 — CID 162758648

IUPAC1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethanone;methyl propanoate
SMILESCC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1.CCC(=O)OC
InChIInChI=1S/C15H20O3.C4H8O2/c1-8-9(2)14-12(10(3)13(8)17)6-7-15(5,18-14)11(4)16;1-3-4(5)6-2/h17H,6-7H2,1-5H3;3H2,1-2H3
InChIKeyGPUJCCAOECVENR-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.56
Rot. Bonds2

About 1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethanone;methyl propanoate

1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethanone;methyl propanoate (PubChem CID 162758648) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethanone;methyl propanoate.

Molecular Properties

Compound Name1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethanone;methyl propanoate
PubChem CID162758648
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethanone;methyl propanoate
SMILESCC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1.CCC(=O)OC
InChIInChI=1S/C15H20O3.C4H8O2/c1-8-9(2)14-12(10(3)13(8)17)6-7-15(5,18-14)11(4)16;1-3-4(5)6-2/h17H,6-7H2,1-5H3;3H2,1-2H3
InChIKeyGPUJCCAOECVENR-UHFFFAOYSA-N
XLogP3.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethanone
CID 59879197
1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)propan-1-one
CID 145405922
(2S)-6-hydroxy-N-(2-hydroxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
CID 67262914
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
1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2,2-dimethylpropan-1-one
CID 72523898
(2R)-6-hydroxy-N',N',2,5,7,8-hexamethyl-3,4-dihydrochromene-2-carbohydrazide
CID 11779110
N-(2-aminoethyl)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;hydrochloride
CID 72948200
N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
CID 91837007
N-[2-[[2-(1-aminoethylideneamino)acetyl]amino]ethyl]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;hydrochloride
CID 72948563
6-hydroxy-N-[(2S)-3-hydroxy-1-(4-methoxyanilino)-1-oxopropan-2-yl]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
CID 6723427
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
6-hydroxy-2,5,7,8-tetramethyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydrochromene-2-carboxamide
CID 138027758

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethanone;methyl propanoate?
The IUPAC name of 1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethanone;methyl propanoate (CID 162758648) is 1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethanone;methyl propanoate.
What is the SMILES notation for 1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethanone;methyl propanoate?
The canonical SMILES for 1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethanone;methyl propanoate is CC(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1.CCC(=O)OC.
What is the InChIKey of 1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethanone;methyl propanoate?
The InChIKey is GPUJCCAOECVENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3.C4H8O2/c1-8-9(2)14-12(10(3)13(8)17)6-7-15(5,18-14)11(4)16;1-3-4(5)6-2/h17H,6-7H2,1-5H3;3H2,1-2H3.
What are the key properties of 1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethanone;methyl propanoate?
1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethanone;methyl propanoate has a molecular weight of 336.43 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethanone;methyl propanoate is sourced from PubChem (CID 162758648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).