methyl 4-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate

C17H23NO9 — CID 129368922

IUPACmethyl 4-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
SMILESCOC(=O)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)c(OC)c1
InChIInChI=1S/C17H23NO9/c1-8(20)18-13-15(22)14(21)12(7-19)27-17(13)26-10-5-4-9(16(23)25-3)6-11(10)24-2/h4-6,12-15,17,19,21-22H,7H2,1-3H3,(H,18,20)/t12-,13-,14+,15-,17-/m0/s1
InChIKeyJOUTXQPHNOCSOW-JBXGNFEISA-N
MW385.37 g/mol
LogP-1.20
Rot. Bonds6

About methyl 4-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate

methyl 4-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate (PubChem CID 129368922) has the molecular formula C17H23NO9 and a molecular weight of 385.37 g/mol. Its IUPAC name is methyl 4-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
PubChem CID129368922
Molecular FormulaC17H23NO9
Molecular Weight385.37 g/mol
Exact Mass385.14
IUPAC Namemethyl 4-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
SMILESCOC(=O)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)c(OC)c1
InChIInChI=1S/C17H23NO9/c1-8(20)18-13-15(22)14(21)12(7-19)27-17(13)26-10-5-4-9(16(23)25-3)6-11(10)24-2/h4-6,12-15,17,19,21-22H,7H2,1-3H3,(H,18,20)/t12-,13-,14+,15-,17-/m0/s1
InChIKeyJOUTXQPHNOCSOW-JBXGNFEISA-N
XLogP-1.20
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 4-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate with MolForge

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Related Compounds

methyl 4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 102536800
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
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,3R,4S,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
CID 124839962
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 2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 124746872
methyl 2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 11888746
N-[(2R,3R,4R,5S,6R)-2-[(3,4-dimethoxyphenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 24748007
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
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate?
The IUPAC name of methyl 4-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate (CID 129368922) is methyl 4-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate?
The canonical SMILES for methyl 4-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate is COC(=O)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)c(OC)c1.
What is the InChIKey of methyl 4-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate?
The InChIKey is JOUTXQPHNOCSOW-JBXGNFEISA-N. The full InChI is InChI=1S/C17H23NO9/c1-8(20)18-13-15(22)14(21)12(7-19)27-17(13)26-10-5-4-9(16(23)25-3)6-11(10)24-2/h4-6,12-15,17,19,21-22H,7H2,1-3H3,(H,18,20)/t12-,13-,14+,15-,17-/m0/s1.
What are the key properties of methyl 4-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate?
methyl 4-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate has a molecular weight of 385.37 g/mol, XLogP of -1.20, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate is sourced from PubChem (CID 129368922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).