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

C22H30O10 — CID 57181908

IUPAC(2S,3R,4R,5S,6R)-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol
SMILESOCCOCCOCCO[C@@]1(O)[C@H](O)[C@@H](O)[C@](O)(c2cccc3ccccc23)O[C@@H]1CO
InChIInChI=1S/C22H30O10/c23-8-9-29-10-11-30-12-13-31-22(28)18(14-24)32-21(27,19(25)20(22)26)17-7-3-5-15-4-1-2-6-16(15)17/h1-7,18-20,23-28H,8-14H2/t18-,19-,20-,21+,22-/m1/s1
InChIKeyJPWRHPOEFHFPOP-CSEOROSGSA-N
MW454.47 g/mol
LogP-1.17
Rot. Bonds11

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

(2S,3R,4R,5S,6R)-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol (PubChem CID 57181908) has the molecular formula C22H30O10 and a molecular weight of 454.47 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol
PubChem CID57181908
Molecular FormulaC22H30O10
Molecular Weight454.47 g/mol
Exact Mass454.18
IUPAC Name(2S,3R,4R,5S,6R)-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol
SMILESOCCOCCOCCO[C@@]1(O)[C@H](O)[C@@H](O)[C@](O)(c2cccc3ccccc23)O[C@@H]1CO
InChIInChI=1S/C22H30O10/c23-8-9-29-10-11-30-12-13-31-22(28)18(14-24)32-21(27,19(25)20(22)26)17-7-3-5-15-4-1-2-6-16(15)17/h1-7,18-20,23-28H,8-14H2/t18-,19-,20-,21+,22-/m1/s1
InChIKeyJPWRHPOEFHFPOP-CSEOROSGSA-N
XLogP-1.17
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 5-1.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4R,5S,6R)-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol (CID 57181908) is (2S,3R,4R,5S,6R)-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4R,5S,6R)-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol is OCCOCCOCCO[C@@]1(O)[C@H](O)[C@@H](O)[C@](O)(c2cccc3ccccc23)O[C@@H]1CO.
What is the InChIKey of (2S,3R,4R,5S,6R)-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol?
The InChIKey is JPWRHPOEFHFPOP-CSEOROSGSA-N. The full InChI is InChI=1S/C22H30O10/c23-8-9-29-10-11-30-12-13-31-22(28)18(14-24)32-21(27,19(25)20(22)26)17-7-3-5-15-4-1-2-6-16(15)17/h1-7,18-20,23-28H,8-14H2/t18-,19-,20-,21+,22-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol?
(2S,3R,4R,5S,6R)-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol has a molecular weight of 454.47 g/mol, XLogP of -1.17, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-(hydroxymethyl)-2-naphthalen-1-yloxane-2,3,4,5-tetrol is sourced from PubChem (CID 57181908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).