6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C20H27NO10 — CID 162024797

IUPAC6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES[2H]C(=O)OCc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)c(NC(=O)CCCCC)c1
InChIInChI=1S/C20H27NO10/c1-2-3-4-5-14(23)21-12-8-11(9-29-10-22)6-7-13(12)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h6-8,10,15-18,20,24-26H,2-5,9H2,1H3,(H,21,23)(H,27,28)/i10D
InChIKeyYVFQFVRHOSFNAQ-MMIHMFRQSA-N
MW442.44 g/mol
LogP0.15
Rot. Bonds10

About 6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 162024797) has the molecular formula C20H27NO10 and a molecular weight of 442.44 g/mol. Its IUPAC name is 6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID162024797
Molecular FormulaC20H27NO10
Molecular Weight442.44 g/mol
Exact Mass442.17
IUPAC Name6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES[2H]C(=O)OCc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)c(NC(=O)CCCCC)c1
InChIInChI=1S/C20H27NO10/c1-2-3-4-5-14(23)21-12-8-11(9-29-10-22)6-7-13(12)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h6-8,10,15-18,20,24-26H,2-5,9H2,1H3,(H,21,23)(H,27,28)/i10D
InChIKeyYVFQFVRHOSFNAQ-MMIHMFRQSA-N
XLogP0.15
TPSA171.85 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 50.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4S,5R,6S)-6-[2-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 166799703
(2S,3S,4S,5R,6S)-6-[2-(butanoylamino)-4-[1-(4-methylpenta-1,3-dien-2-ylamino)ethenoxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163935368
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane
CID 142280922
(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163663105
3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-(sulfanylamino)phenoxy]oxane-2-carboxylic acid
CID 144871108
(2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[(2S)-6-(3-methoxypropanoylamino)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 122644720
(2S,3S,4S,5R,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 161289372
(3S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-(ethylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 122596605
(2R,3R,4R,5S,6R)-6-[2-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]-4-(methylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 158478430
(2S,3S,4S,5R,6S)-6-[4-(deuteriocarbonyloxymethyl)-2-[3-[[2-[[2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 148564811
(3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 155043289
(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylbutanoyloxymethyl)-2-(2,2-dimethylpropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 126512015

Frequently Asked Questions

What is the IUPAC name of 6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 162024797) is 6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is [2H]C(=O)OCc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)c(NC(=O)CCCCC)c1.
What is the InChIKey of 6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is YVFQFVRHOSFNAQ-MMIHMFRQSA-N. The full InChI is InChI=1S/C20H27NO10/c1-2-3-4-5-14(23)21-12-8-11(9-29-10-22)6-7-13(12)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h6-8,10,15-18,20,24-26H,2-5,9H2,1H3,(H,21,23)(H,27,28)/i10D.
What are the key properties of 6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 442.44 g/mol, XLogP of 0.15, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162024797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).