(2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H26O6 — CID 58786231

IUPAC(2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1cc2cccccc-2c1
InChIInChI=1S/C24H26O6/c1-29-19-8-7-17(24-23(28)22(27)21(26)20(13-25)30-24)12-18(19)11-14-9-15-5-3-2-4-6-16(15)10-14/h2-10,12,20-28H,11,13H2,1H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyQTUDKOOQDHLHDV-SJSRKZJXSA-N
MW410.47 g/mol
LogP1.91
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58786231) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID58786231
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1cc2cccccc-2c1
InChIInChI=1S/C24H26O6/c1-29-19-8-7-17(24-23(28)22(27)21(26)20(13-25)30-24)12-18(19)11-14-9-15-5-3-2-4-6-16(15)10-14/h2-10,12,20-28H,11,13H2,1H3/t20-,21-,22+,23-,24+/m1/s1
InChIKeyQTUDKOOQDHLHDV-SJSRKZJXSA-N
XLogP1.91
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58786231) is (2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1cc2cccccc-2c1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QTUDKOOQDHLHDV-SJSRKZJXSA-N. The full InChI is InChI=1S/C24H26O6/c1-29-19-8-7-17(24-23(28)22(27)21(26)20(13-25)30-24)12-18(19)11-14-9-15-5-3-2-4-6-16(15)10-14/h2-10,12,20-28H,11,13H2,1H3/t20-,21-,22+,23-,24+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 410.47 g/mol, XLogP of 1.91, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-(azulen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58786231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).