3-[(2R,3S,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(2-methylpropoxymethyl)oxan-2-yl]oxypropanoic acid

C18H34O9 — CID 10949264

IUPAC3-[(2R,3S,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(2-methylpropoxymethyl)oxan-2-yl]oxypropanoic acid
SMILESCO[C@@H]1[C@H](OC[C@H](C)O)[C@H](OCCC(=O)O)O[C@H](COCC(C)C)[C@H]1OC
InChIInChI=1S/C18H34O9/c1-11(2)8-24-10-13-15(22-4)16(23-5)17(26-9-12(3)19)18(27-13)25-7-6-14(20)21/h11-13,15-19H,6-10H2,1-5H3,(H,20,21)/t12-,13+,15+,16-,17-,18+/m0/s1
InChIKeyXUDIQIQZJJZXHB-GZQWEXQLSA-N
MW394.46 g/mol
LogP0.67
Rot. Bonds13

About 3-[(2R,3S,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(2-methylpropoxymethyl)oxan-2-yl]oxypropanoic acid

3-[(2R,3S,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(2-methylpropoxymethyl)oxan-2-yl]oxypropanoic acid (PubChem CID 10949264) has the molecular formula C18H34O9 and a molecular weight of 394.46 g/mol. Its IUPAC name is 3-[(2R,3S,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(2-methylpropoxymethyl)oxan-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[(2R,3S,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(2-methylpropoxymethyl)oxan-2-yl]oxypropanoic acid
PubChem CID10949264
Molecular FormulaC18H34O9
Molecular Weight394.46 g/mol
Exact Mass394.22
IUPAC Name3-[(2R,3S,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(2-methylpropoxymethyl)oxan-2-yl]oxypropanoic acid
SMILESCO[C@@H]1[C@H](OC[C@H](C)O)[C@H](OCCC(=O)O)O[C@H](COCC(C)C)[C@H]1OC
InChIInChI=1S/C18H34O9/c1-11(2)8-24-10-13-15(22-4)16(23-5)17(26-9-12(3)19)18(27-13)25-7-6-14(20)21/h11-13,15-19H,6-10H2,1-5H3,(H,20,21)/t12-,13+,15+,16-,17-,18+/m0/s1
InChIKeyXUDIQIQZJJZXHB-GZQWEXQLSA-N
XLogP0.67
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(2R,3S,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(2-methylpropoxymethyl)oxan-2-yl]oxypropanoic acid with MolForge

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Related Compounds

(2S)-1-[[(2R,3R,4S,5R,6R)-4,6-bis[(2S)-2-hydroxypropoxy]-3-[(2R,3R,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-5-methoxyoxan-2-yl]methoxy]propan-2-ol
CID 124748211
(2S,3R,4S,5R,6R)-2,3,4,5-tetrakis(2-methylpropoxy)-6-[[(2S,3R,4S,5R,6R)-3,4,5-tris(2-methylpropoxy)-6-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(2-methylpropoxy)-6-(2-methylpropoxymethyl)oxan-2-yl]oxyethyl]oxan-2-yl]oxymethyl]oxane
CID 155602462
(2R,3S,4S,5R,6R)-2-(2,2-dimethoxyethoxy)-4,5-dimethoxy-6-(2-methylpropoxymethyl)-3-phenylmethoxyoxane
CID 102018264
3-(2-methylpropoxy)propanoic acid
CID 15033462
3-[(2R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
CID 146938953
(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-[2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]oxane
CID 101182912
2-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyethanol
CID 129030971
3-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]propanoic acid
CID 87457805
2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid
CID 10676376
[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl] acetate
CID 23253170
2-[[(3S,4S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methoxy]acetic acid
CID 59041473
[(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate
CID 6427397

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(2-methylpropoxymethyl)oxan-2-yl]oxypropanoic acid?
The IUPAC name of 3-[(2R,3S,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(2-methylpropoxymethyl)oxan-2-yl]oxypropanoic acid (CID 10949264) is 3-[(2R,3S,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(2-methylpropoxymethyl)oxan-2-yl]oxypropanoic acid.
What is the SMILES notation for 3-[(2R,3S,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(2-methylpropoxymethyl)oxan-2-yl]oxypropanoic acid?
The canonical SMILES for 3-[(2R,3S,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(2-methylpropoxymethyl)oxan-2-yl]oxypropanoic acid is CO[C@@H]1[C@H](OC[C@H](C)O)[C@H](OCCC(=O)O)O[C@H](COCC(C)C)[C@H]1OC.
What is the InChIKey of 3-[(2R,3S,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(2-methylpropoxymethyl)oxan-2-yl]oxypropanoic acid?
The InChIKey is XUDIQIQZJJZXHB-GZQWEXQLSA-N. The full InChI is InChI=1S/C18H34O9/c1-11(2)8-24-10-13-15(22-4)16(23-5)17(26-9-12(3)19)18(27-13)25-7-6-14(20)21/h11-13,15-19H,6-10H2,1-5H3,(H,20,21)/t12-,13+,15+,16-,17-,18+/m0/s1.
What are the key properties of 3-[(2R,3S,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(2-methylpropoxymethyl)oxan-2-yl]oxypropanoic acid?
3-[(2R,3S,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(2-methylpropoxymethyl)oxan-2-yl]oxypropanoic acid has a molecular weight of 394.46 g/mol, XLogP of 0.67, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4S,5R,6R)-3-[(2S)-2-hydroxypropoxy]-4,5-dimethoxy-6-(2-methylpropoxymethyl)oxan-2-yl]oxypropanoic acid is sourced from PubChem (CID 10949264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).