2-[[(2R,3S,4R)-4-[carboxy(deuterio)methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-2-deuterioacetic acid

C17H22O8 — CID 139966608

IUPAC2-[[(2R,3S,4R)-4-[carboxy(deuterio)methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-2-deuterioacetic acid
SMILES[2H]C(OC[C@H]1OCC[C@@H](OC([2H])C(=O)O)[C@@H]1OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H22O8/c18-15(19)10-22-9-14-17(25-8-12-4-2-1-3-5-12)13(6-7-23-14)24-11-16(20)21/h1-5,13-14,17H,6-11H2,(H,18,19)(H,20,21)/t13-,14-,17+/m1/s1/i10D,11D/t10?,11?,13-,14-,17+
InChIKeyWBFNYBVIBYIGBW-VCFXUXACSA-N
MW356.37 g/mol
LogP0.93
Rot. Bonds10

About 2-[[(2R,3S,4R)-4-[carboxy(deuterio)methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-2-deuterioacetic acid

2-[[(2R,3S,4R)-4-[carboxy(deuterio)methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-2-deuterioacetic acid (PubChem CID 139966608) has the molecular formula C17H22O8 and a molecular weight of 356.37 g/mol. Its IUPAC name is 2-[[(2R,3S,4R)-4-[carboxy(deuterio)methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-2-deuterioacetic acid.

Molecular Properties

Compound Name2-[[(2R,3S,4R)-4-[carboxy(deuterio)methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-2-deuterioacetic acid
PubChem CID139966608
Molecular FormulaC17H22O8
Molecular Weight356.37 g/mol
Exact Mass356.14
IUPAC Name2-[[(2R,3S,4R)-4-[carboxy(deuterio)methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-2-deuterioacetic acid
SMILES[2H]C(OC[C@H]1OCC[C@@H](OC([2H])C(=O)O)[C@@H]1OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H22O8/c18-15(19)10-22-9-14-17(25-8-12-4-2-1-3-5-12)13(6-7-23-14)24-11-16(20)21/h1-5,13-14,17H,6-11H2,(H,18,19)(H,20,21)/t13-,14-,17+/m1/s1/i10D,11D/t10?,11?,13-,14-,17+
InChIKeyWBFNYBVIBYIGBW-VCFXUXACSA-N
XLogP0.93
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(2R,3S,4R)-4-[carboxy(deuterio)methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-2-deuterioacetic acid with MolForge

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Related Compounds

(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 16688925
benzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 171558653
(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 122363520
(2R,3R,4R)-2-(hydroxymethyl)-3-phenylmethoxyoxan-4-ol
CID 54189960
(2R,3S,4R)-4-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-amine
CID 11764105
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
[(3R)-3-phenylmethoxyoxolan-2-yl] acetate
CID 134857022
benzyl [2-(hydroxymethyl)oxolan-3-yl] carbonate
CID 66978598
phenyl-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone
CID 146165841
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(2R,3S,4R)-4-(2-methoxyphenoxy)-3-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 15486132
3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoic acid
CID 135018017

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4R)-4-[carboxy(deuterio)methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-2-deuterioacetic acid?
The IUPAC name of 2-[[(2R,3S,4R)-4-[carboxy(deuterio)methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-2-deuterioacetic acid (CID 139966608) is 2-[[(2R,3S,4R)-4-[carboxy(deuterio)methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-2-deuterioacetic acid.
What is the SMILES notation for 2-[[(2R,3S,4R)-4-[carboxy(deuterio)methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-2-deuterioacetic acid?
The canonical SMILES for 2-[[(2R,3S,4R)-4-[carboxy(deuterio)methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-2-deuterioacetic acid is [2H]C(OC[C@H]1OCC[C@@H](OC([2H])C(=O)O)[C@@H]1OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(2R,3S,4R)-4-[carboxy(deuterio)methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-2-deuterioacetic acid?
The InChIKey is WBFNYBVIBYIGBW-VCFXUXACSA-N. The full InChI is InChI=1S/C17H22O8/c18-15(19)10-22-9-14-17(25-8-12-4-2-1-3-5-12)13(6-7-23-14)24-11-16(20)21/h1-5,13-14,17H,6-11H2,(H,18,19)(H,20,21)/t13-,14-,17+/m1/s1/i10D,11D/t10?,11?,13-,14-,17+.
What are the key properties of 2-[[(2R,3S,4R)-4-[carboxy(deuterio)methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-2-deuterioacetic acid?
2-[[(2R,3S,4R)-4-[carboxy(deuterio)methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-2-deuterioacetic acid has a molecular weight of 356.37 g/mol, XLogP of 0.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S,4R)-4-[carboxy(deuterio)methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-2-deuterioacetic acid is sourced from PubChem (CID 139966608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).