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

C19H25NO9 — CID 124839960

IUPACmethyl (E)-3-[4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)c(OC)c1
InChIInChI=1S/C19H25NO9/c1-10(22)20-16-18(25)17(24)14(9-21)29-19(16)28-12-6-4-11(8-13(12)26-2)5-7-15(23)27-3/h4-8,14,16-19,21,24-25H,9H2,1-3H3,(H,20,22)/b7-5+/t14-,16+,17+,18-,19-/m1/s1
InChIKeyIFWVVCRXMWYOSY-HENSDWGGSA-N
MW411.41 g/mol
LogP-0.80
Rot. Bonds7

About 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

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 (PubChem CID 124839960) has the molecular formula C19H25NO9 and a molecular weight of 411.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
PubChem CID124839960
Molecular FormulaC19H25NO9
Molecular Weight411.41 g/mol
Exact Mass411.15
IUPAC Namemethyl (E)-3-[4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)c(OC)c1
InChIInChI=1S/C19H25NO9/c1-10(22)20-16-18(25)17(24)14(9-21)29-19(16)28-12-6-4-11(8-13(12)26-2)5-7-15(23)27-3/h4-8,14,16-19,21,24-25H,9H2,1-3H3,(H,20,22)/b7-5+/t14-,16+,17+,18-,19-/m1/s1
InChIKeyIFWVVCRXMWYOSY-HENSDWGGSA-N
XLogP-0.80
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[(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
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-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 129368922
methyl 4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 102536800
(1E,6E)-1-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 142940094
N-[(2R,3S,4R,5S,6R)-2-(4-formyl-2,6-dimethoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 57309626
ethyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 162884525
3-[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 163045196
azane;N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]oxan-3-yl]acetamide
CID 172745634
(E)-3-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 75536013

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C=C/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 (E)-3-[4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate?
The InChIKey is IFWVVCRXMWYOSY-HENSDWGGSA-N. The full InChI is InChI=1S/C19H25NO9/c1-10(22)20-16-18(25)17(24)14(9-21)29-19(16)28-12-6-4-11(8-13(12)26-2)5-7-15(23)27-3/h4-8,14,16-19,21,24-25H,9H2,1-3H3,(H,20,22)/b7-5+/t14-,16+,17+,18-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 411.41 g/mol, XLogP of -0.80, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124839960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).