3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid

C20H29NO9 — CID 170415577

IUPAC3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
SMILESCC(C)Nc1cc(COC(=O)C(C)C)ccc1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C20H29NO9/c1-9(2)19(27)28-8-11-5-6-13(12(7-11)21-10(3)4)29-20-16(24)14(22)15(23)17(30-20)18(25)26/h5-7,9-10,14-17,20-24H,8H2,1-4H3,(H,25,26)
InChIKeySVNOVJDSTCOREB-UHFFFAOYSA-N
MW427.45 g/mol
LogP0.48
Rot. Bonds8

About 3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid (PubChem CID 170415577) has the molecular formula C20H29NO9 and a molecular weight of 427.45 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
PubChem CID170415577
Molecular FormulaC20H29NO9
Molecular Weight427.45 g/mol
Exact Mass427.18
IUPAC Name3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
SMILESCC(C)Nc1cc(COC(=O)C(C)C)ccc1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C20H29NO9/c1-9(2)19(27)28-8-11-5-6-13(12(7-11)21-10(3)4)29-20-16(24)14(22)15(23)17(30-20)18(25)26/h5-7,9-10,14-17,20-24H,8H2,1-4H3,(H,25,26)
InChIKeySVNOVJDSTCOREB-UHFFFAOYSA-N
XLogP0.48
TPSA154.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylic acid
CID 164543026
(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163663105
2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethanesulfonic acid
CID 178048304
[4-(propan-2-ylamino)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(piperazine-1-carbonyl)oxan-2-yl]oxyphenyl]methyl 2-methylpropanoate
CID 178048286
3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-(sulfanylamino)phenoxy]oxane-2-carboxylic acid
CID 144871108
(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
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[3-[3-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]oxane-2-carboxylic acid
CID 174253267
(2S,3S,4S,5R,6S)-6-[2-[[2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-(2-methylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 174194156
6-[2-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 175628455
(2S,3S,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381673
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 157307076

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid (CID 170415577) is 3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid is CC(C)Nc1cc(COC(=O)C(C)C)ccc1OC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid?
The InChIKey is SVNOVJDSTCOREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO9/c1-9(2)19(27)28-8-11-5-6-13(12(7-11)21-10(3)4)29-20-16(24)14(22)15(23)17(30-20)18(25)26/h5-7,9-10,14-17,20-24H,8H2,1-4H3,(H,25,26).
What are the key properties of 3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid has a molecular weight of 427.45 g/mol, XLogP of 0.48, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 170415577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).