(2S,3R,4S,5R,6R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-3,4,5-triol

C22H30O9 — CID 67796198

IUPAC(2S,3R,4S,5R,6R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-3,4,5-triol
SMILESOCCOCCOCCO[C@@]1(c2cccc3ccccc23)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H30O9/c23-8-9-28-10-11-29-12-13-30-22(21(27)20(26)19(25)18(14-24)31-22)17-7-3-5-15-4-1-2-6-16(15)17/h1-7,18-21,23-27H,8-14H2/t18-,19+,20+,21-,22+/m1/s1
InChIKeyNLOYTRSVYORVDT-CTWRKMMKSA-N
MW438.47 g/mol
LogP-0.49
Rot. Bonds11

About (2S,3R,4S,5R,6R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-3,4,5-triol (PubChem CID 67796198) has the molecular formula C22H30O9 and a molecular weight of 438.47 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-3,4,5-triol
PubChem CID67796198
Molecular FormulaC22H30O9
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC Name(2S,3R,4S,5R,6R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-3,4,5-triol
SMILESOCCOCCOCCO[C@@]1(c2cccc3ccccc23)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H30O9/c23-8-9-28-10-11-29-12-13-30-22(21(27)20(26)19(25)18(14-24)31-22)17-7-3-5-15-4-1-2-6-16(15)17/h1-7,18-21,23-27H,8-14H2/t18-,19+,20+,21-,22+/m1/s1
InChIKeyNLOYTRSVYORVDT-CTWRKMMKSA-N
XLogP-0.49
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 5-0.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-3,4,5-triol (CID 67796198) is (2S,3R,4S,5R,6R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-3,4,5-triol is OCCOCCOCCO[C@@]1(c2cccc3ccccc23)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-3,4,5-triol?
The InChIKey is NLOYTRSVYORVDT-CTWRKMMKSA-N. The full InChI is InChI=1S/C22H30O9/c23-8-9-28-10-11-29-12-13-30-22(21(27)20(26)19(25)18(14-24)31-22)17-7-3-5-15-4-1-2-6-16(15)17/h1-7,18-21,23-27H,8-14H2/t18-,19+,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-3,4,5-triol has a molecular weight of 438.47 g/mol, XLogP of -0.49, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-3,4,5-triol is sourced from PubChem (CID 67796198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).