6-(4-hydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid

C18H24O6 — CID 123364993

IUPAC6-(4-hydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCc1c(C)c2c(c(C)c1OC(=O)CCCO)CCC(C)(C(=O)O)O2
InChIInChI=1S/C18H24O6/c1-10-11(2)16-13(7-8-18(4,24-16)17(21)22)12(3)15(10)23-14(20)6-5-9-19/h19H,5-9H2,1-4H3,(H,21,22)
InChIKeyAGORMTULAQLENE-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.46
Rot. Bonds5

About 6-(4-hydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid

6-(4-hydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid (PubChem CID 123364993) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is 6-(4-hydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-hydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
PubChem CID123364993
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name6-(4-hydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCc1c(C)c2c(c(C)c1OC(=O)CCCO)CCC(C)(C(=O)O)O2
InChIInChI=1S/C18H24O6/c1-10-11(2)16-13(7-8-18(4,24-16)17(21)22)12(3)15(10)23-14(20)6-5-9-19/h19H,5-9H2,1-4H3,(H,21,22)
InChIKeyAGORMTULAQLENE-UHFFFAOYSA-N
XLogP2.46
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-(4,4-dihydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
CID 163672835
6-(4-chloropent-4-enoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
CID 123519329
(2-carboxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl)oxidanium
CID 163585580
methyl 4-[(2R)-6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]butanoate
CID 134972783
4-[[(2R)-2-(hexadecylcarbamoyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid;(2R)-N-hexadecyl-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide;methane;oxolane-2,5-dione
CID 160794707
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanoate
CID 91392163
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dodecanoate
CID 163104889
ethyl [2,5,7,8-tetramethyl-2-(phenylcarbamoyl)-3,4-dihydrochromen-6-yl] carbonate
CID 19024073
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
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-[2-hydroxyethyl-[3-[2-hydroxyethyl-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]propyl]amino]-4-oxobutanoate
CID 102372750
[2-[butyl(phenyl)carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 19023992
(2S)-6-hydroxy-N-(2-hydroxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
CID 67262914

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid?
The IUPAC name of 6-(4-hydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid (CID 123364993) is 6-(4-hydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for 6-(4-hydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid?
The canonical SMILES for 6-(4-hydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid is Cc1c(C)c2c(c(C)c1OC(=O)CCCO)CCC(C)(C(=O)O)O2.
What is the InChIKey of 6-(4-hydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid?
The InChIKey is AGORMTULAQLENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6/c1-10-11(2)16-13(7-8-18(4,24-16)17(21)22)12(3)15(10)23-14(20)6-5-9-19/h19H,5-9H2,1-4H3,(H,21,22).
What are the key properties of 6-(4-hydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid?
6-(4-hydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid has a molecular weight of 336.38 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 123364993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).