sodium;hydride;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-naphthalen-1-yloxane-2-carboxylic acid

C16H17NaO7 — CID 174814579

IUPACsodium;hydride;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-naphthalen-1-yloxane-2-carboxylic acid
SMILESO=C(O)[C@@]1(c2cccc3ccccc23)O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.[H-].[Na+]
InChIInChI=1S/C16H16O7.Na.H/c17-11-12(18)14(20)23-16(13(11)19,15(21)22)10-7-3-5-8-4-1-2-6-9(8)10;;/h1-7,11-14,17-20H,(H,21,22);;/q;+1;-1/t11-,12-,13+,14-,16+;;/m1../s1
InChIKeyQZKZEHISYIXTDN-UPNZAAGBSA-N
MW344.30 g/mol
LogP-3.33
Rot. Bonds2

About sodium;hydride;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-naphthalen-1-yloxane-2-carboxylic acid

sodium;hydride;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-naphthalen-1-yloxane-2-carboxylic acid (PubChem CID 174814579) has the molecular formula C16H17NaO7 and a molecular weight of 344.30 g/mol. Its IUPAC name is sodium;hydride;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-naphthalen-1-yloxane-2-carboxylic acid.

Molecular Properties

Compound Namesodium;hydride;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-naphthalen-1-yloxane-2-carboxylic acid
PubChem CID174814579
Molecular FormulaC16H17NaO7
Molecular Weight344.30 g/mol
Exact Mass344.09
IUPAC Namesodium;hydride;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-naphthalen-1-yloxane-2-carboxylic acid
SMILESO=C(O)[C@@]1(c2cccc3ccccc23)O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.[H-].[Na+]
InChIInChI=1S/C16H16O7.Na.H/c17-11-12(18)14(20)23-16(13(11)19,15(21)22)10-7-3-5-8-4-1-2-6-9(8)10;;/h1-7,11-14,17-20H,(H,21,22);;/q;+1;-1/t11-,12-,13+,14-,16+;;/m1../s1
InChIKeyQZKZEHISYIXTDN-UPNZAAGBSA-N
XLogP-3.33
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 5-3.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-naphthalen-1-yloxane-2-carboxylic acid?
The IUPAC name of sodium;hydride;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-naphthalen-1-yloxane-2-carboxylic acid (CID 174814579) is sodium;hydride;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-naphthalen-1-yloxane-2-carboxylic acid.
What is the SMILES notation for sodium;hydride;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-naphthalen-1-yloxane-2-carboxylic acid?
The canonical SMILES for sodium;hydride;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-naphthalen-1-yloxane-2-carboxylic acid is O=C(O)[C@@]1(c2cccc3ccccc23)O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.[H-].[Na+].
What is the InChIKey of sodium;hydride;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-naphthalen-1-yloxane-2-carboxylic acid?
The InChIKey is QZKZEHISYIXTDN-UPNZAAGBSA-N. The full InChI is InChI=1S/C16H16O7.Na.H/c17-11-12(18)14(20)23-16(13(11)19,15(21)22)10-7-3-5-8-4-1-2-6-9(8)10;;/h1-7,11-14,17-20H,(H,21,22);;/q;+1;-1/t11-,12-,13+,14-,16+;;/m1../s1.
What are the key properties of sodium;hydride;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-naphthalen-1-yloxane-2-carboxylic acid?
sodium;hydride;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-naphthalen-1-yloxane-2-carboxylic acid has a molecular weight of 344.30 g/mol, XLogP of -3.33, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-naphthalen-1-yloxane-2-carboxylic acid is sourced from PubChem (CID 174814579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).