(2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-4-oxo-3H-chromene-2-carboxylic acid

C21H26O6 — CID 139590275

IUPAC(2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-4-oxo-3H-chromene-2-carboxylic acid
SMILESC/C(=C\CC/C(C)=C/CC[C@]1(C(=O)O)CC(=O)c2cc(O)ccc2O1)CO
InChIInChI=1S/C21H26O6/c1-14(5-3-6-15(2)13-22)7-4-10-21(20(25)26)12-18(24)17-11-16(23)8-9-19(17)27-21/h6-9,11,22-23H,3-5,10,12-13H2,1-2H3,(H,25,26)/b14-7+,15-6+/t21-/m1/s1
InChIKeyVLXRBLIWOFMVDW-YQERWRMHSA-N
MW374.43 g/mol
LogP3.63
Rot. Bonds8

About (2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-4-oxo-3H-chromene-2-carboxylic acid

(2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-4-oxo-3H-chromene-2-carboxylic acid (PubChem CID 139590275) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is (2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-4-oxo-3H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-4-oxo-3H-chromene-2-carboxylic acid
PubChem CID139590275
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name(2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-4-oxo-3H-chromene-2-carboxylic acid
SMILESC/C(=C\CC/C(C)=C/CC[C@]1(C(=O)O)CC(=O)c2cc(O)ccc2O1)CO
InChIInChI=1S/C21H26O6/c1-14(5-3-6-15(2)13-22)7-4-10-21(20(25)26)12-18(24)17-11-16(23)8-9-19(17)27-21/h6-9,11,22-23H,3-5,10,12-13H2,1-2H3,(H,25,26)/b14-7+,15-6+/t21-/m1/s1
InChIKeyVLXRBLIWOFMVDW-YQERWRMHSA-N
XLogP3.63
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-4-oxo-3H-chromene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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CID 100959797
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CID 173079143
(2S)-6-hydroxy-2-(12-hydroxydodecyl)-2-methyl-3H-chromen-4-one
CID 67533788
6-hydroxyspiro[3H-chromene-2,1'-cyclohexane]-4-one
CID 3243908
6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 102064909
(2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 162851495
6-hydroxy-2-(3-hydroxybutyl)-2-methyl-3H-chromen-4-one
CID 155550976
6-hydroxy-2-methoxy-2-phenyl-3H-chromen-4-one
CID 174473612
6-hydroxyspiro[3H-chromene-2,3'-azetidine]-4-one
CID 121207071
(2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid
CID 139590276
(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid
CID 10338460
2,7,8-trimethyl-6-phosphanyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3H-chromen-4-one
CID 70821602

Frequently Asked Questions

What is the IUPAC name of (2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-4-oxo-3H-chromene-2-carboxylic acid?
The IUPAC name of (2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-4-oxo-3H-chromene-2-carboxylic acid (CID 139590275) is (2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-4-oxo-3H-chromene-2-carboxylic acid.
What is the SMILES notation for (2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-4-oxo-3H-chromene-2-carboxylic acid?
The canonical SMILES for (2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-4-oxo-3H-chromene-2-carboxylic acid is C/C(=C\CC/C(C)=C/CC[C@]1(C(=O)O)CC(=O)c2cc(O)ccc2O1)CO.
What is the InChIKey of (2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-4-oxo-3H-chromene-2-carboxylic acid?
The InChIKey is VLXRBLIWOFMVDW-YQERWRMHSA-N. The full InChI is InChI=1S/C21H26O6/c1-14(5-3-6-15(2)13-22)7-4-10-21(20(25)26)12-18(24)17-11-16(23)8-9-19(17)27-21/h6-9,11,22-23H,3-5,10,12-13H2,1-2H3,(H,25,26)/b14-7+,15-6+/t21-/m1/s1.
What are the key properties of (2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-4-oxo-3H-chromene-2-carboxylic acid?
(2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-4-oxo-3H-chromene-2-carboxylic acid has a molecular weight of 374.43 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-4-oxo-3H-chromene-2-carboxylic acid is sourced from PubChem (CID 139590275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).