(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(4-aminophenoxy)oxane-2-carboxylic acid

C18H21NO10 — CID 68679097

IUPAC(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(4-aminophenoxy)oxane-2-carboxylic acid
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](Oc2ccc(N)cc2)O[C@@H](C(=O)O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H21NO10/c1-8(20)25-13-14(26-9(2)21)16(27-10(3)22)18(29-15(13)17(23)24)28-12-6-4-11(19)5-7-12/h4-7,13-16,18H,19H2,1-3H3,(H,23,24)/t13-,14-,15-,16+,18+/m1/s1
InChIKeyGQQFKELKEYYAHC-JLOCXQCDSA-N
MW411.36 g/mol
LogP0.25
Rot. Bonds6

About (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(4-aminophenoxy)oxane-2-carboxylic acid

(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(4-aminophenoxy)oxane-2-carboxylic acid (PubChem CID 68679097) has the molecular formula C18H21NO10 and a molecular weight of 411.36 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(4-aminophenoxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(4-aminophenoxy)oxane-2-carboxylic acid
PubChem CID68679097
Molecular FormulaC18H21NO10
Molecular Weight411.36 g/mol
Exact Mass411.12
IUPAC Name(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(4-aminophenoxy)oxane-2-carboxylic acid
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](Oc2ccc(N)cc2)O[C@@H](C(=O)O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H21NO10/c1-8(20)25-13-14(26-9(2)21)16(27-10(3)22)18(29-15(13)17(23)24)28-12-6-4-11(19)5-7-12/h4-7,13-16,18H,19H2,1-3H3,(H,23,24)/t13-,14-,15-,16+,18+/m1/s1
InChIKeyGQQFKELKEYYAHC-JLOCXQCDSA-N
XLogP0.25
TPSA160.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate
CID 14672722
(3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid
CID 71189239
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methoxycarbonylphenoxy)oxane-2-carboxylate
CID 163089135
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 15840209
4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806
methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 138519498
[(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate
CID 20688925
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formylphenoxy)oxan-2-yl]methyl acetate
CID 10366586
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
(E)-3-[4-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 174028304
[(2R,3R,4R,5R,6R)-2,3,5-triacetyloxy-6-[4-(carbonochloridoyloxymethyl)phenoxy]oxan-4-yl] acetate
CID 163660015

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(4-aminophenoxy)oxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(4-aminophenoxy)oxane-2-carboxylic acid (CID 68679097) is (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(4-aminophenoxy)oxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(4-aminophenoxy)oxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(4-aminophenoxy)oxane-2-carboxylic acid is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](Oc2ccc(N)cc2)O[C@@H](C(=O)O)[C@@H]1OC(C)=O.
What is the InChIKey of (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(4-aminophenoxy)oxane-2-carboxylic acid?
The InChIKey is GQQFKELKEYYAHC-JLOCXQCDSA-N. The full InChI is InChI=1S/C18H21NO10/c1-8(20)25-13-14(26-9(2)21)16(27-10(3)22)18(29-15(13)17(23)24)28-12-6-4-11(19)5-7-12/h4-7,13-16,18H,19H2,1-3H3,(H,23,24)/t13-,14-,15-,16+,18+/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(4-aminophenoxy)oxane-2-carboxylic acid?
(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(4-aminophenoxy)oxane-2-carboxylic acid has a molecular weight of 411.36 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(4-aminophenoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 68679097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).