2-[6-[5-amino-4,6-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid

C22H33NO9 — CID 59937966

IUPAC2-[6-[5-amino-4,6-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid
SMILESCC1OC(COCc2ccccc2)C(OC2OC(CC(=O)O)C(O)C(O)C2O)C(C)C1N
InChIInChI=1S/C22H33NO9/c1-11-17(23)12(2)30-15(10-29-9-13-6-4-3-5-7-13)21(11)32-22-20(28)19(27)18(26)14(31-22)8-16(24)25/h3-7,11-12,14-15,17-22,26-28H,8-10,23H2,1-2H3,(H,24,25)
InChIKeyGWRJDKIRNPFJMY-UHFFFAOYSA-N
MW455.50 g/mol
LogP-0.38
Rot. Bonds8

About 2-[6-[5-amino-4,6-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid

2-[6-[5-amino-4,6-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid (PubChem CID 59937966) has the molecular formula C22H33NO9 and a molecular weight of 455.50 g/mol. Its IUPAC name is 2-[6-[5-amino-4,6-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[5-amino-4,6-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid
PubChem CID59937966
Molecular FormulaC22H33NO9
Molecular Weight455.50 g/mol
Exact Mass455.22
IUPAC Name2-[6-[5-amino-4,6-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid
SMILESCC1OC(COCc2ccccc2)C(OC2OC(CC(=O)O)C(O)C(O)C2O)C(C)C1N
InChIInChI=1S/C22H33NO9/c1-11-17(23)12(2)30-15(10-29-9-13-6-4-3-5-7-13)21(11)32-22-20(28)19(27)18(26)14(31-22)8-16(24)25/h3-7,11-12,14-15,17-22,26-28H,8-10,23H2,1-2H3,(H,24,25)
InChIKeyGWRJDKIRNPFJMY-UHFFFAOYSA-N
XLogP-0.38
TPSA160.93 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 5-0.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[6-[5-amino-4,6-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid with MolForge

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Related Compounds

(2S,4R,5S)-2,3-dimethyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
CID 91212823
[(2S,3R,4S,5R)-2-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 101066091
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
(2R,4S,6R)-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-amine
CID 118563862
(3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 126550257
(2R,3R,4S,5R,6R)-2-[(1R,2R)-2-hydroxycyclohexyl]oxy-6-(phenylmethoxymethyl)oxane-3,4,5-triol
CID 101058554
(3S,4R,6S)-5-amino-6-[(2S,4S,5S)-2,6-dimethyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 89022074
(2R,3S,4S,5R)-2-methoxy-5-(phenylmethoxymethyl)oxolane-3,4-diol
CID 11139675
(2R,3R,4R,5S,6R)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,4-diol
CID 102496220
(2R,3S,5R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2R,3S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 158301816
2-[(2R,3S,4R,5S,6R)-3,4-dimethyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 158265028
(2R,3S,4R,5R,6S)-5-amino-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2S,3S,4S,5R,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-ol
CID 15431219

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-amino-4,6-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid?
The IUPAC name of 2-[6-[5-amino-4,6-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid (CID 59937966) is 2-[6-[5-amino-4,6-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[5-amino-4,6-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid?
The canonical SMILES for 2-[6-[5-amino-4,6-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid is CC1OC(COCc2ccccc2)C(OC2OC(CC(=O)O)C(O)C(O)C2O)C(C)C1N.
What is the InChIKey of 2-[6-[5-amino-4,6-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid?
The InChIKey is GWRJDKIRNPFJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO9/c1-11-17(23)12(2)30-15(10-29-9-13-6-4-3-5-7-13)21(11)32-22-20(28)19(27)18(26)14(31-22)8-16(24)25/h3-7,11-12,14-15,17-22,26-28H,8-10,23H2,1-2H3,(H,24,25).
What are the key properties of 2-[6-[5-amino-4,6-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid?
2-[6-[5-amino-4,6-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid has a molecular weight of 455.50 g/mol, XLogP of -0.38, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-amino-4,6-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid is sourced from PubChem (CID 59937966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).