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

C25H26O7 — CID 163960310

IUPAC2-[[4-methyl-3-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid
SMILESCc1ccc(Cc2cc3cccccc-3c2C(=O)O)cc1[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H26O7/c1-13-7-8-14(10-18(13)24-23(29)22(28)21(27)19(12-26)32-24)9-16-11-15-5-3-2-4-6-17(15)20(16)25(30)31/h2-8,10-11,19,21-24,26-29H,9,12H2,1H3,(H,30,31)/t19?,21-,22+,23-,24+/m1/s1
InChIKeySGVYIXBBSKGRCI-LVCZELDUSA-N
MW438.48 g/mol
LogP1.90
Rot. Bonds5

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

2-[[4-methyl-3-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid (PubChem CID 163960310) has the molecular formula C25H26O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[[4-methyl-3-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-methyl-3-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid
PubChem CID163960310
Molecular FormulaC25H26O7
Molecular Weight438.48 g/mol
Exact Mass438.17
IUPAC Name2-[[4-methyl-3-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid
SMILESCc1ccc(Cc2cc3cccccc-3c2C(=O)O)cc1[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H26O7/c1-13-7-8-14(10-18(13)24-23(29)22(28)21(27)19(12-26)32-24)9-16-11-15-5-3-2-4-6-17(15)20(16)25(30)31/h2-8,10-11,19,21-24,26-29H,9,12H2,1H3,(H,30,31)/t19?,21-,22+,23-,24+/m1/s1
InChIKeySGVYIXBBSKGRCI-LVCZELDUSA-N
XLogP1.90
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-3-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid?
The IUPAC name of 2-[[4-methyl-3-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid (CID 163960310) is 2-[[4-methyl-3-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid.
What is the SMILES notation for 2-[[4-methyl-3-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid?
The canonical SMILES for 2-[[4-methyl-3-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid is Cc1ccc(Cc2cc3cccccc-3c2C(=O)O)cc1[C@@H]1OC(CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[[4-methyl-3-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid?
The InChIKey is SGVYIXBBSKGRCI-LVCZELDUSA-N. The full InChI is InChI=1S/C25H26O7/c1-13-7-8-14(10-18(13)24-23(29)22(28)21(27)19(12-26)32-24)9-16-11-15-5-3-2-4-6-17(15)20(16)25(30)31/h2-8,10-11,19,21-24,26-29H,9,12H2,1H3,(H,30,31)/t19?,21-,22+,23-,24+/m1/s1.
What are the key properties of 2-[[4-methyl-3-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid?
2-[[4-methyl-3-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid has a molecular weight of 438.48 g/mol, XLogP of 1.90, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-3-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid is sourced from PubChem (CID 163960310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).