(2-carboxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl)oxidanium

C14H19O4+ — CID 163585580

IUPAC(2-carboxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl)oxidanium
SMILESCc1c(C)c2c(c(C)c1[OH2+])CCC(C)(C(=O)O)O2
InChIInChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)/p+1
InChIKeyGLEVLJDDWXEYCO-UHFFFAOYSA-O
MW251.30 g/mol
LogP2.22
Rot. Bonds1

About (2-carboxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl)oxidanium

(2-carboxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl)oxidanium (PubChem CID 163585580) has the molecular formula C14H19O4+ and a molecular weight of 251.30 g/mol. Its IUPAC name is (2-carboxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl)oxidanium.

Molecular Properties

Compound Name(2-carboxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl)oxidanium
PubChem CID163585580
Molecular FormulaC14H19O4+
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name(2-carboxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl)oxidanium
SMILESCc1c(C)c2c(c(C)c1[OH2+])CCC(C)(C(=O)O)O2
InChIInChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)/p+1
InChIKeyGLEVLJDDWXEYCO-UHFFFAOYSA-O
XLogP2.22
TPSA69.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]ethanone
CID 59879197
6-(4-hydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
CID 123364993
2,8-dimethyl-5,7-di(propan-2-yl)-3,4-dihydrochromene-2-carboxylic acid
CID 150960927
(2S)-6-(4,4-dihydroxybutanoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
CID 163672835
1-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2,2-dimethylpropan-1-one
CID 72523898
6-(4-chloropent-4-enoyloxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
CID 123519329
(2S)-6-hydroxy-N-(2-hydroxyethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
CID 67262914
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
(2R)-6-hydroxy-N',N',2,5,7,8-hexamethyl-3,4-dihydrochromene-2-carbohydrazide
CID 11779110
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-2,8-dimethyl-3,4-dihydrochromene-2-carboxylic acid
CID 138473069

Frequently Asked Questions

What is the IUPAC name of (2-carboxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl)oxidanium?
The IUPAC name of (2-carboxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl)oxidanium (CID 163585580) is (2-carboxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl)oxidanium.
What is the SMILES notation for (2-carboxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl)oxidanium?
The canonical SMILES for (2-carboxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl)oxidanium is Cc1c(C)c2c(c(C)c1[OH2+])CCC(C)(C(=O)O)O2.
What is the InChIKey of (2-carboxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl)oxidanium?
The InChIKey is GLEVLJDDWXEYCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)/p+1.
What are the key properties of (2-carboxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl)oxidanium?
(2-carboxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl)oxidanium has a molecular weight of 251.30 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl)oxidanium is sourced from PubChem (CID 163585580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).