(2R,3R,4S,5S,6R)-2-[[(1R,2R,4R)-2,4-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H22O8 — CID 44520379

IUPAC(2R,3R,4S,5S,6R)-2-[[(1R,2R,4R)-2,4-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@@H]2c3ccccc3[C@H](O)C[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H22O8/c17-6-11-12(20)13(21)14(22)16(23-11)24-15-8-4-2-1-3-7(8)9(18)5-10(15)19/h1-4,9-22H,5-6H2/t9-,10-,11-,12-,13+,14-,15-,16+/m1/s1
InChIKeyIVNNXCSCPULXIU-LOLSQTELSA-N
MW342.34 g/mol
LogP-1.66
Rot. Bonds3

About (2R,3R,4S,5S,6R)-2-[[(1R,2R,4R)-2,4-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(1R,2R,4R)-2,4-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 44520379) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(1R,2R,4R)-2,4-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[(1R,2R,4R)-2,4-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID44520379
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(1R,2R,4R)-2,4-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@@H]2c3ccccc3[C@H](O)C[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H22O8/c17-6-11-12(20)13(21)14(22)16(23-11)24-15-8-4-2-1-3-7(8)9(18)5-10(15)19/h1-4,9-22H,5-6H2/t9-,10-,11-,12-,13+,14-,15-,16+/m1/s1
InChIKeyIVNNXCSCPULXIU-LOLSQTELSA-N
XLogP-1.66
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.34
LogP ≤ 5-1.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5S,6R)-2-[[(1R,2R,4R)-2,4-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(1R,2R,4R)-2,4-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(1R,2R,4R)-2,4-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 44520379) is (2R,3R,4S,5S,6R)-2-[[(1R,2R,4R)-2,4-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(1R,2R,4R)-2,4-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(1R,2R,4R)-2,4-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](O[C@@H]2c3ccccc3[C@H](O)C[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(1R,2R,4R)-2,4-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is IVNNXCSCPULXIU-LOLSQTELSA-N. The full InChI is InChI=1S/C16H22O8/c17-6-11-12(20)13(21)14(22)16(23-11)24-15-8-4-2-1-3-7(8)9(18)5-10(15)19/h1-4,9-22H,5-6H2/t9-,10-,11-,12-,13+,14-,15-,16+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[(1R,2R,4R)-2,4-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[(1R,2R,4R)-2,4-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 342.34 g/mol, XLogP of -1.66, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[(1R,2R,4R)-2,4-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 44520379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).