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

C22H29NO8 — CID 101224277

IUPAC[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-phenylethyl)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1CCc1ccccc1
InChIInChI=1S/C22H29NO8/c1-13(24)23-20-18(11-10-17-8-6-5-7-9-17)31-19(12-28-14(2)25)21(29-15(3)26)22(20)30-16(4)27/h5-9,18-22H,10-12H2,1-4H3,(H,23,24)/t18-,19-,20-,21-,22-/m1/s1
InChIKeyDCONITHBCRSOAR-ZGJYDULXSA-N
MW435.47 g/mol
LogP1.32
Rot. Bonds8

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

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-phenylethyl)oxan-2-yl]methyl acetate (PubChem CID 101224277) has the molecular formula C22H29NO8 and a molecular weight of 435.47 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-phenylethyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-phenylethyl)oxan-2-yl]methyl acetate
PubChem CID101224277
Molecular FormulaC22H29NO8
Molecular Weight435.47 g/mol
Exact Mass435.19
IUPAC Name[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-phenylethyl)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1CCc1ccccc1
InChIInChI=1S/C22H29NO8/c1-13(24)23-20-18(11-10-17-8-6-5-7-9-17)31-19(12-28-14(2)25)21(29-15(3)26)22(20)30-16(4)27/h5-9,18-22H,10-12H2,1-4H3,(H,23,24)/t18-,19-,20-,21-,22-/m1/s1
InChIKeyDCONITHBCRSOAR-ZGJYDULXSA-N
XLogP1.32
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-phenylethyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-phenylethyl)oxan-2-yl]methyl acetate (CID 101224277) is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-phenylethyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-phenylethyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-phenylethyl)oxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1CCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-phenylethyl)oxan-2-yl]methyl acetate?
The InChIKey is DCONITHBCRSOAR-ZGJYDULXSA-N. The full InChI is InChI=1S/C22H29NO8/c1-13(24)23-20-18(11-10-17-8-6-5-7-9-17)31-19(12-28-14(2)25)21(29-15(3)26)22(20)30-16(4)27/h5-9,18-22H,10-12H2,1-4H3,(H,23,24)/t18-,19-,20-,21-,22-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-phenylethyl)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-phenylethyl)oxan-2-yl]methyl acetate has a molecular weight of 435.47 g/mol, XLogP of 1.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-phenylethyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 101224277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).