[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate

C23H27NO10 — CID 124762797

IUPAC[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)N[C@@H]1[C@H](OC(=O)/C=C/c2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H27NO10/c1-13(25)24-20-22(32-16(4)28)21(31-15(3)27)18(12-30-14(2)26)33-23(20)34-19(29)11-10-17-8-6-5-7-9-17/h5-11,18,20-23H,12H2,1-4H3,(H,24,25)/b11-10+/t18-,20+,21-,22+,23+/m1/s1
InChIKeyZCIVOLQZDCPPQW-UEIALUENSA-N
MW477.47 g/mol
LogP0.90
Rot. Bonds8

About [(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate

[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate (PubChem CID 124762797) has the molecular formula C23H27NO10 and a molecular weight of 477.47 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
PubChem CID124762797
Molecular FormulaC23H27NO10
Molecular Weight477.47 g/mol
Exact Mass477.16
IUPAC Name[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)N[C@@H]1[C@H](OC(=O)/C=C/c2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H27NO10/c1-13(25)24-20-22(32-16(4)28)21(31-15(3)27)18(12-30-14(2)26)33-23(20)34-19(29)11-10-17-8-6-5-7-9-17/h5-11,18,20-23H,12H2,1-4H3,(H,24,25)/b11-10+/t18-,20+,21-,22+,23+/m1/s1
InChIKeyZCIVOLQZDCPPQW-UEIALUENSA-N
XLogP0.90
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
CID 122219992
[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]oxan-2-yl]methyl acetate
CID 124772180
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134554132
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 67206377
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 124717891
[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 124724371
[5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate
CID 4914417

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate (CID 124762797) is [(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate is CC(=O)N[C@@H]1[C@H](OC(=O)/C=C/c2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is ZCIVOLQZDCPPQW-UEIALUENSA-N. The full InChI is InChI=1S/C23H27NO10/c1-13(25)24-20-22(32-16(4)28)21(31-15(3)27)18(12-30-14(2)26)33-23(20)34-19(29)11-10-17-8-6-5-7-9-17/h5-11,18,20-23H,12H2,1-4H3,(H,24,25)/b11-10+/t18-,20+,21-,22+,23+/m1/s1.
What are the key properties of [(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate?
[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 477.47 g/mol, XLogP of 0.90, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 124762797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).