2-[(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-(naphthalen-1-ylmethoxy)oxan-4-yl]oxyacetic acid

C20H24O7 — CID 59773146

IUPAC2-[(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-(naphthalen-1-ylmethoxy)oxan-4-yl]oxyacetic acid
SMILESC[C@H]1C(OCc2cccc3ccccc23)O[C@H](CO)[C@@H](O)[C@@H]1OCC(=O)O
InChIInChI=1S/C20H24O7/c1-12-19(25-11-17(22)23)18(24)16(9-21)27-20(12)26-10-14-7-4-6-13-5-2-3-8-15(13)14/h2-8,12,16,18-21,24H,9-11H2,1H3,(H,22,23)/t12-,16-,18-,19-,20?/m1/s1
InChIKeyKHFZNKXCKZFOFN-HPSZPVTBSA-N
MW376.41 g/mol
LogP1.54
Rot. Bonds7

About 2-[(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-(naphthalen-1-ylmethoxy)oxan-4-yl]oxyacetic acid

2-[(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-(naphthalen-1-ylmethoxy)oxan-4-yl]oxyacetic acid (PubChem CID 59773146) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-(naphthalen-1-ylmethoxy)oxan-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-(naphthalen-1-ylmethoxy)oxan-4-yl]oxyacetic acid
PubChem CID59773146
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name2-[(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-(naphthalen-1-ylmethoxy)oxan-4-yl]oxyacetic acid
SMILESC[C@H]1C(OCc2cccc3ccccc23)O[C@H](CO)[C@@H](O)[C@@H]1OCC(=O)O
InChIInChI=1S/C20H24O7/c1-12-19(25-11-17(22)23)18(24)16(9-21)27-20(12)26-10-14-7-4-6-13-5-2-3-8-15(13)14/h2-8,12,16,18-21,24H,9-11H2,1H3,(H,22,23)/t12-,16-,18-,19-,20?/m1/s1
InChIKeyKHFZNKXCKZFOFN-HPSZPVTBSA-N
XLogP1.54
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetic acid
CID 95304088
2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyacetic acid
CID 118668914
(4R,5S)-2-(hydroxymethyl)-5-methyl-6-phenylmethoxyoxane-3,4-diol
CID 129223206
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-naphthalen-1-ylethoxy)oxane-3,4,5-triol
CID 100994417
(2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 99694818
2-[(3R,4S,5R,6R)-3-(carboxymethoxy)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid
CID 171369915
2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid
CID 22880301
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102185522
[5-acetyloxy-3-methyl-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate;[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl] acetate
CID 162251399
[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl] acetate
CID 67926222
2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 140878022
2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 100999891

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-(naphthalen-1-ylmethoxy)oxan-4-yl]oxyacetic acid?
The IUPAC name of 2-[(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-(naphthalen-1-ylmethoxy)oxan-4-yl]oxyacetic acid (CID 59773146) is 2-[(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-(naphthalen-1-ylmethoxy)oxan-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-(naphthalen-1-ylmethoxy)oxan-4-yl]oxyacetic acid?
The canonical SMILES for 2-[(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-(naphthalen-1-ylmethoxy)oxan-4-yl]oxyacetic acid is C[C@H]1C(OCc2cccc3ccccc23)O[C@H](CO)[C@@H](O)[C@@H]1OCC(=O)O.
What is the InChIKey of 2-[(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-(naphthalen-1-ylmethoxy)oxan-4-yl]oxyacetic acid?
The InChIKey is KHFZNKXCKZFOFN-HPSZPVTBSA-N. The full InChI is InChI=1S/C20H24O7/c1-12-19(25-11-17(22)23)18(24)16(9-21)27-20(12)26-10-14-7-4-6-13-5-2-3-8-15(13)14/h2-8,12,16,18-21,24H,9-11H2,1H3,(H,22,23)/t12-,16-,18-,19-,20?/m1/s1.
What are the key properties of 2-[(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-(naphthalen-1-ylmethoxy)oxan-4-yl]oxyacetic acid?
2-[(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-(naphthalen-1-ylmethoxy)oxan-4-yl]oxyacetic acid has a molecular weight of 376.41 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-(naphthalen-1-ylmethoxy)oxan-4-yl]oxyacetic acid is sourced from PubChem (CID 59773146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).