(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-naphthalen-1-yloxane-2,3,4,5-tetrol

C17H20O7 — CID 57073273

IUPAC(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-naphthalen-1-yloxane-2,3,4,5-tetrol
SMILESCO[C@@]1(O)[C@H](O)[C@@H](O)[C@](O)(c2cccc3ccccc23)O[C@@H]1CO
InChIInChI=1S/C17H20O7/c1-23-17(22)13(9-18)24-16(21,14(19)15(17)20)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13-15,18-22H,9H2,1H3/t13-,14-,15-,16+,17-/m1/s1
InChIKeyPSYVRGYNMGLMPS-OVYGPGRDSA-N
MW336.34 g/mol
LogP-0.57
Rot. Bonds3

About (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-naphthalen-1-yloxane-2,3,4,5-tetrol

(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-naphthalen-1-yloxane-2,3,4,5-tetrol (PubChem CID 57073273) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-naphthalen-1-yloxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-naphthalen-1-yloxane-2,3,4,5-tetrol
PubChem CID57073273
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-naphthalen-1-yloxane-2,3,4,5-tetrol
SMILESCO[C@@]1(O)[C@H](O)[C@@H](O)[C@](O)(c2cccc3ccccc23)O[C@@H]1CO
InChIInChI=1S/C17H20O7/c1-23-17(22)13(9-18)24-16(21,14(19)15(17)20)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13-15,18-22H,9H2,1H3/t13-,14-,15-,16+,17-/m1/s1
InChIKeyPSYVRGYNMGLMPS-OVYGPGRDSA-N
XLogP-0.57
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)-6-(hydroxymethyl)-5-methoxy-2-naphthalen-1-yloxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-naphthalen-1-yloxane-2,3,4,5-tetrol (CID 57073273) is (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-naphthalen-1-yloxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-naphthalen-1-yloxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-naphthalen-1-yloxane-2,3,4,5-tetrol is CO[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)-6-(hydroxymethyl)-5-methoxy-2-naphthalen-1-yloxane-2,3,4,5-tetrol?
The InChIKey is PSYVRGYNMGLMPS-OVYGPGRDSA-N. The full InChI is InChI=1S/C17H20O7/c1-23-17(22)13(9-18)24-16(21,14(19)15(17)20)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13-15,18-22H,9H2,1H3/t13-,14-,15-,16+,17-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-naphthalen-1-yloxane-2,3,4,5-tetrol?
(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-naphthalen-1-yloxane-2,3,4,5-tetrol has a molecular weight of 336.34 g/mol, XLogP of -0.57, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-naphthalen-1-yloxane-2,3,4,5-tetrol is sourced from PubChem (CID 57073273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).