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

C18H24O7 — CID 163672835

IUPAC(2S)-6-(4,4-dihydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCc1c(C)c2c(c(C)c1OC(=O)CCC(O)O)CC[C@@](C)(C(=O)O)O2
InChIInChI=1S/C18H24O7/c1-9-10(2)16-12(7-8-18(4,25-16)17(22)23)11(3)15(9)24-14(21)6-5-13(19)20/h13,19-20H,5-8H2,1-4H3,(H,22,23)/t18-/m0/s1
InChIKeyJEBOOUGUDIYPCW-SFHVURJKSA-N
MW352.38 g/mol
LogP1.78
Rot. Bonds5

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

(2S)-6-(4,4-dihydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid (PubChem CID 163672835) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is (2S)-6-(4,4-dihydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-(4,4-dihydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
PubChem CID163672835
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Name(2S)-6-(4,4-dihydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCc1c(C)c2c(c(C)c1OC(=O)CCC(O)O)CC[C@@](C)(C(=O)O)O2
InChIInChI=1S/C18H24O7/c1-9-10(2)16-12(7-8-18(4,25-16)17(22)23)11(3)15(9)24-14(21)6-5-13(19)20/h13,19-20H,5-8H2,1-4H3,(H,22,23)/t18-/m0/s1
InChIKeyJEBOOUGUDIYPCW-SFHVURJKSA-N
XLogP1.78
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-hydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
CID 123364993
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
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanoate
CID 91392163
methyl 4-[(2R)-6-methoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]butanoate
CID 134972783
2-aminoacetic acid;(2S)-2-amino-5-oxo-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
CID 122555771
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dodecanoate
CID 163104889
ethoxy-[1-[ethoxy(oxo)phosphaniumyl]-4-oxo-4-[[2,5,7,8-tetramethyl-2-(5-methylheptyl)-3,4-dihydrochromen-6-yl]oxy]butyl]-oxophosphanium
CID 167334951
ethyl [2,5,7,8-tetramethyl-2-(phenylcarbamoyl)-3,4-dihydrochromen-6-yl] carbonate
CID 19024073
[2-[2-(dimethylamino)propylcarbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 10872513
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
1-O-(2-methoxyethyl) 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate
CID 131976891

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(4,4-dihydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid?
The IUPAC name of (2S)-6-(4,4-dihydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid (CID 163672835) is (2S)-6-(4,4-dihydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for (2S)-6-(4,4-dihydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid?
The canonical SMILES for (2S)-6-(4,4-dihydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid is Cc1c(C)c2c(c(C)c1OC(=O)CCC(O)O)CC[C@@](C)(C(=O)O)O2.
What is the InChIKey of (2S)-6-(4,4-dihydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid?
The InChIKey is JEBOOUGUDIYPCW-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24O7/c1-9-10(2)16-12(7-8-18(4,25-16)17(22)23)11(3)15(9)24-14(21)6-5-13(19)20/h13,19-20H,5-8H2,1-4H3,(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-6-(4,4-dihydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid?
(2S)-6-(4,4-dihydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid has a molecular weight of 352.38 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(4,4-dihydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 163672835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).