N-[(2R,3S,4R,5S,6R)-2-(4-formyl-2,6-dimethoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C17H23NO9 — CID 57309626

IUPACN-[(2R,3S,4R,5S,6R)-2-(4-formyl-2,6-dimethoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCOc1cc(C=O)cc(OC)c1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O
InChIInChI=1S/C17H23NO9/c1-8(21)18-13-15(23)14(22)12(7-20)26-17(13)27-16-10(24-2)4-9(6-19)5-11(16)25-3/h4-6,12-15,17,20,22-23H,7H2,1-3H3,(H,18,21)/t12-,13+,14-,15-,17-/m1/s1
InChIKeyXKFSKKZDFNVSLN-JRBZFYFNSA-N
MW385.37 g/mol
LogP-1.16
Rot. Bonds7

About N-[(2R,3S,4R,5S,6R)-2-(4-formyl-2,6-dimethoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,3S,4R,5S,6R)-2-(4-formyl-2,6-dimethoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 57309626) has the molecular formula C17H23NO9 and a molecular weight of 385.37 g/mol. Its IUPAC name is N-[(2R,3S,4R,5S,6R)-2-(4-formyl-2,6-dimethoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3S,4R,5S,6R)-2-(4-formyl-2,6-dimethoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID57309626
Molecular FormulaC17H23NO9
Molecular Weight385.37 g/mol
Exact Mass385.14
IUPAC NameN-[(2R,3S,4R,5S,6R)-2-(4-formyl-2,6-dimethoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCOc1cc(C=O)cc(OC)c1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O
InChIInChI=1S/C17H23NO9/c1-8(21)18-13-15(23)14(22)12(7-20)26-17(13)27-16-10(24-2)4-9(6-19)5-11(16)25-3/h4-6,12-15,17,20,22-23H,7H2,1-3H3,(H,18,21)/t12-,13+,14-,15-,17-/m1/s1
InChIKeyXKFSKKZDFNVSLN-JRBZFYFNSA-N
XLogP-1.16
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]oxan-3-yl]acetamide
CID 124775962
methyl (E)-3-[4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
CID 124839960
methyl (E)-3-[4-[(2S,3R,4S,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
CID 124839962
N-[2-(4-formylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 5134324
N-[(2S,3S,4S,5S,6S)-2-(4-acetyl-2-methoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 51435535
N-[(2S,3R,4S,5S,6S)-2-(4-acetyl-2-methoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 51435534
methyl 4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 102536800
methyl 4-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 129368922
N-[(2S,3S,4R,5R,6R)-2-(2-formylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124745106
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894255
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4R,5S,6R)-2-(4-formyl-2,6-dimethoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3S,4R,5S,6R)-2-(4-formyl-2,6-dimethoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 57309626) is N-[(2R,3S,4R,5S,6R)-2-(4-formyl-2,6-dimethoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3S,4R,5S,6R)-2-(4-formyl-2,6-dimethoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3S,4R,5S,6R)-2-(4-formyl-2,6-dimethoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is COc1cc(C=O)cc(OC)c1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O.
What is the InChIKey of N-[(2R,3S,4R,5S,6R)-2-(4-formyl-2,6-dimethoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is XKFSKKZDFNVSLN-JRBZFYFNSA-N. The full InChI is InChI=1S/C17H23NO9/c1-8(21)18-13-15(23)14(22)12(7-20)26-17(13)27-16-10(24-2)4-9(6-19)5-11(16)25-3/h4-6,12-15,17,20,22-23H,7H2,1-3H3,(H,18,21)/t12-,13+,14-,15-,17-/m1/s1.
What are the key properties of N-[(2R,3S,4R,5S,6R)-2-(4-formyl-2,6-dimethoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2R,3S,4R,5S,6R)-2-(4-formyl-2,6-dimethoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 385.37 g/mol, XLogP of -1.16, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4R,5S,6R)-2-(4-formyl-2,6-dimethoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 57309626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).