[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate

C22H27NO11 — CID 124745245

IUPAC[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate
SMILESCOc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C22H27NO11/c1-11(25)23-19-21(32-14(4)28)20(31-13(3)27)18(10-30-12(2)26)34-22(19)33-16-7-6-15(9-24)8-17(16)29-5/h6-9,18-22H,10H2,1-5H3,(H,23,25)/t18-,19-,20+,21-,22-/m1/s1
InChIKeyDWDIISAYNDWVDF-QMCAAQAGSA-N
MW481.45 g/mol
LogP0.54
Rot. Bonds9

About [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate (PubChem CID 124745245) has the molecular formula C22H27NO11 and a molecular weight of 481.45 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate
PubChem CID124745245
Molecular FormulaC22H27NO11
Molecular Weight481.45 g/mol
Exact Mass481.16
IUPAC Name[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate
SMILESCOc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C22H27NO11/c1-11(25)23-19-21(32-14(4)28)20(31-13(3)27)18(10-30-12(2)26)34-22(19)33-16-7-6-15(9-24)8-17(16)29-5/h6-9,18-22H,10H2,1-5H3,(H,23,25)/t18-,19-,20+,21-,22-/m1/s1
InChIKeyDWDIISAYNDWVDF-QMCAAQAGSA-N
XLogP0.54
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.45
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]oxan-2-yl]methyl acetate
CID 40831682
methyl 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 124552594
methyl 4-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 129368920
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-formyl-2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 124901411
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-3,5-dioxohepta-1,6-dienyl]phenoxy]oxan-2-yl]methyl acetate
CID 11274701
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 41094363
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate
CID 41302885
[3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate
CID 59731280
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-ethoxy-4-formylphenoxy)oxan-2-yl]methyl acetate
CID 91758113
[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124730680
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 11048398
[5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate
CID 4914417

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate (CID 124745245) is [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate is COc1cc(C=O)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate?
The InChIKey is DWDIISAYNDWVDF-QMCAAQAGSA-N. The full InChI is InChI=1S/C22H27NO11/c1-11(25)23-19-21(32-14(4)28)20(31-13(3)27)18(10-30-12(2)26)34-22(19)33-16-7-6-15(9-24)8-17(16)29-5/h6-9,18-22H,10H2,1-5H3,(H,23,25)/t18-,19-,20+,21-,22-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate has a molecular weight of 481.45 g/mol, XLogP of 0.54, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 124745245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).