(3R,4S,5S,6R)-2-[(3,4-dihydroxyphenyl)methyl-phenylmethoxyamino]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H25NO8 — CID 90665525

IUPAC(3R,4S,5S,6R)-2-[(3,4-dihydroxyphenyl)methyl-phenylmethoxyamino]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(N(Cc2ccc(O)c(O)c2)OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H25NO8/c22-10-16-17(25)18(26)19(27)20(29-16)21(28-11-12-4-2-1-3-5-12)9-13-6-7-14(23)15(24)8-13/h1-8,16-20,22-27H,9-11H2/t16-,17-,18+,19-,20?/m1/s1
InChIKeySGKBFZBORQFPGT-QUIYGKKVSA-N
MW407.42 g/mol
LogP-0.17
Rot. Bonds7

About (3R,4S,5S,6R)-2-[(3,4-dihydroxyphenyl)methyl-phenylmethoxyamino]-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5S,6R)-2-[(3,4-dihydroxyphenyl)methyl-phenylmethoxyamino]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 90665525) has the molecular formula C20H25NO8 and a molecular weight of 407.42 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[(3,4-dihydroxyphenyl)methyl-phenylmethoxyamino]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-[(3,4-dihydroxyphenyl)methyl-phenylmethoxyamino]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID90665525
Molecular FormulaC20H25NO8
Molecular Weight407.42 g/mol
Exact Mass407.16
IUPAC Name(3R,4S,5S,6R)-2-[(3,4-dihydroxyphenyl)methyl-phenylmethoxyamino]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(N(Cc2ccc(O)c(O)c2)OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H25NO8/c22-10-16-17(25)18(26)19(27)20(29-16)21(28-11-12-4-2-1-3-5-12)9-13-6-7-14(23)15(24)8-13/h1-8,16-20,22-27H,9-11H2/t16-,17-,18+,19-,20?/m1/s1
InChIKeySGKBFZBORQFPGT-QUIYGKKVSA-N
XLogP-0.17
TPSA143.08 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.42
LogP ≤ 5-0.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[(3,4-dihydroxyphenyl)methyl-phenylmethoxyamino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2-[(3,4-dihydroxyphenyl)methyl-phenylmethoxyamino]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 90665525) is (3R,4S,5S,6R)-2-[(3,4-dihydroxyphenyl)methyl-phenylmethoxyamino]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2-[(3,4-dihydroxyphenyl)methyl-phenylmethoxyamino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2-[(3,4-dihydroxyphenyl)methyl-phenylmethoxyamino]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1OC(N(Cc2ccc(O)c(O)c2)OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-2-[(3,4-dihydroxyphenyl)methyl-phenylmethoxyamino]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SGKBFZBORQFPGT-QUIYGKKVSA-N. The full InChI is InChI=1S/C20H25NO8/c22-10-16-17(25)18(26)19(27)20(29-16)21(28-11-12-4-2-1-3-5-12)9-13-6-7-14(23)15(24)8-13/h1-8,16-20,22-27H,9-11H2/t16-,17-,18+,19-,20?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-[(3,4-dihydroxyphenyl)methyl-phenylmethoxyamino]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5S,6R)-2-[(3,4-dihydroxyphenyl)methyl-phenylmethoxyamino]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 407.42 g/mol, XLogP of -0.17, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-[(3,4-dihydroxyphenyl)methyl-phenylmethoxyamino]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 90665525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).