2-[[2-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid

C25H26O8 — CID 58786224

IUPAC2-[[2-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid
SMILESCOc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1cc2cccccc-2c1C(=O)O
InChIInChI=1S/C25H26O8/c1-32-18-8-7-14(24-23(29)22(28)21(27)19(12-26)33-24)10-15(18)11-16-9-13-5-3-2-4-6-17(13)20(16)25(30)31/h2-10,19,21-24,26-29H,11-12H2,1H3,(H,30,31)/t19-,21-,22+,23-,24+/m1/s1
InChIKeyTXEJXHHTYMUKOA-ZXGKGEBGSA-N
MW454.48 g/mol
LogP1.60
Rot. Bonds6

About 2-[[2-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid

2-[[2-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid (PubChem CID 58786224) has the molecular formula C25H26O8 and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-[[2-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid
PubChem CID58786224
Molecular FormulaC25H26O8
Molecular Weight454.48 g/mol
Exact Mass454.16
IUPAC Name2-[[2-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid
SMILESCOc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1cc2cccccc-2c1C(=O)O
InChIInChI=1S/C25H26O8/c1-32-18-8-7-14(24-23(29)22(28)21(27)19(12-26)33-24)10-15(18)11-16-9-13-5-3-2-4-6-17(13)20(16)25(30)31/h2-10,19,21-24,26-29H,11-12H2,1H3,(H,30,31)/t19-,21-,22+,23-,24+/m1/s1
InChIKeyTXEJXHHTYMUKOA-ZXGKGEBGSA-N
XLogP1.60
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid?
The IUPAC name of 2-[[2-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid (CID 58786224) is 2-[[2-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid?
The canonical SMILES for 2-[[2-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid is COc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1cc2cccccc-2c1C(=O)O.
What is the InChIKey of 2-[[2-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid?
The InChIKey is TXEJXHHTYMUKOA-ZXGKGEBGSA-N. The full InChI is InChI=1S/C25H26O8/c1-32-18-8-7-14(24-23(29)22(28)21(27)19(12-26)33-24)10-15(18)11-16-9-13-5-3-2-4-6-17(13)20(16)25(30)31/h2-10,19,21-24,26-29H,11-12H2,1H3,(H,30,31)/t19-,21-,22+,23-,24+/m1/s1.
What are the key properties of 2-[[2-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid?
2-[[2-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid has a molecular weight of 454.48 g/mol, XLogP of 1.60, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid is sourced from PubChem (CID 58786224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).