2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-6-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid

C29H37NO10 — CID 11526937

IUPAC2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-6-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(/C(COc3cc(O)c(C(=O)O)c(C4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c3)=N\O)ccc21
InChIInChI=1S/C29H37NO10/c1-28(2)7-8-29(3,4)18-9-14(5-6-17(18)28)19(30-38)13-39-15-10-16(22(27(36)37)20(32)11-15)26-25(35)24(34)23(33)21(12-31)40-26/h5-6,9-11,21,23-26,31-35,38H,7-8,12-13H2,1-4H3,(H,36,37)/b30-19-/t21-,23+,24+,25-,26?/m1/s1
InChIKeyDBGSKAYZOJJGDB-AYIMYTKCSA-N
MW559.61 g/mol
LogP2.21
Rot. Bonds7

About 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-6-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid

2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-6-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid (PubChem CID 11526937) has the molecular formula C29H37NO10 and a molecular weight of 559.61 g/mol. Its IUPAC name is 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-6-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-6-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
PubChem CID11526937
Molecular FormulaC29H37NO10
Molecular Weight559.61 g/mol
Exact Mass559.24
IUPAC Name2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-6-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(/C(COc3cc(O)c(C(=O)O)c(C4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c3)=N\O)ccc21
InChIInChI=1S/C29H37NO10/c1-28(2)7-8-29(3,4)18-9-14(5-6-17(18)28)19(30-38)13-39-15-10-16(22(27(36)37)20(32)11-15)26-25(35)24(34)23(33)21(12-31)40-26/h5-6,9-11,21,23-26,31-35,38H,7-8,12-13H2,1-4H3,(H,36,37)/b30-19-/t21-,23+,24+,25-,26?/m1/s1
InChIKeyDBGSKAYZOJJGDB-AYIMYTKCSA-N
XLogP2.21
TPSA189.50 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.61
LogP ≤ 52.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-6-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-6-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid (CID 11526937) is 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-6-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-6-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-6-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid is CC1(C)CCC(C)(C)c2cc(/C(COc3cc(O)c(C(=O)O)c(C4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c3)=N\O)ccc21.
What is the InChIKey of 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-6-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid?
The InChIKey is DBGSKAYZOJJGDB-AYIMYTKCSA-N. The full InChI is InChI=1S/C29H37NO10/c1-28(2)7-8-29(3,4)18-9-14(5-6-17(18)28)19(30-38)13-39-15-10-16(22(27(36)37)20(32)11-15)26-25(35)24(34)23(33)21(12-31)40-26/h5-6,9-11,21,23-26,31-35,38H,7-8,12-13H2,1-4H3,(H,36,37)/b30-19-/t21-,23+,24+,25-,26?/m1/s1.
What are the key properties of 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-6-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid?
2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-6-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid has a molecular weight of 559.61 g/mol, XLogP of 2.21, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-6-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid is sourced from PubChem (CID 11526937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).