(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C20H28O9 — CID 157307076

IUPAC(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(CC(C)(C)C)c1
InChIInChI=1S/C20H28O9/c1-10(21)27-9-11-5-6-13(12(7-11)8-20(2,3)4)28-19-16(24)14(22)15(23)17(29-19)18(25)26/h5-7,14-17,19,22-24H,8-9H2,1-4H3,(H,25,26)/t14-,15-,16+,17-,19+/m0/s1
InChIKeyFXSXXCPZDSVBJB-YUAHOQAQSA-N
MW412.44 g/mol
LogP0.61
Rot. Bonds6

About (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 157307076) has the molecular formula C20H28O9 and a molecular weight of 412.44 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID157307076
Molecular FormulaC20H28O9
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(CC(C)(C)C)c1
InChIInChI=1S/C20H28O9/c1-10(21)27-9-11-5-6-13(12(7-11)8-20(2,3)4)28-19-16(24)14(22)15(23)17(29-19)18(25)26/h5-7,14-17,19,22-24H,8-9H2,1-4H3,(H,25,26)/t14-,15-,16+,17-,19+/m0/s1
InChIKeyFXSXXCPZDSVBJB-YUAHOQAQSA-N
XLogP0.61
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163663105
N-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;1-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 160620667
N-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methane
CID 158144617
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2-aminooxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138650520
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane
CID 142280922
(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylbutanoyloxymethyl)-2-(2,2-dimethylpropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 126512015
3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 170415577
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylic acid
CID 164543026
(2S,3S,4S,5R,6S)-6-[2-acetyl-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 167248356
6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 159705126
[4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate
CID 157332702
CID 176697532
CID 176697532

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 157307076) is (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(CC(C)(C)C)c1.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is FXSXXCPZDSVBJB-YUAHOQAQSA-N. The full InChI is InChI=1S/C20H28O9/c1-10(21)27-9-11-5-6-13(12(7-11)8-20(2,3)4)28-19-16(24)14(22)15(23)17(29-19)18(25)26/h5-7,14-17,19,22-24H,8-9H2,1-4H3,(H,25,26)/t14-,15-,16+,17-,19+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 412.44 g/mol, XLogP of 0.61, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 157307076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).