[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-2-yl]methyl acetate

C23H28O9S — CID 11431579

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SC/C=C/c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H28O9S/c1-14(24)28-13-19-20(29-15(2)25)21(30-16(3)26)22(31-17(4)27)23(32-19)33-12-8-11-18-9-6-5-7-10-18/h5-11,19-23H,12-13H2,1-4H3/b11-8+/t19-,20-,21+,22-,23+/m1/s1
InChIKeyFYXYECNDCPDGLI-YLKYOVLQSA-N
MW480.54 g/mol
LogP2.52
Rot. Bonds9

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 11431579) has the molecular formula C23H28O9S and a molecular weight of 480.54 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-2-yl]methyl acetate
PubChem CID11431579
Molecular FormulaC23H28O9S
Molecular Weight480.54 g/mol
Exact Mass480.15
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SC/C=C/c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H28O9S/c1-14(24)28-13-19-20(29-15(2)25)21(30-16(3)26)22(31-17(4)27)23(32-19)33-12-8-11-18-9-6-5-7-10-18/h5-11,19-23H,12-13H2,1-4H3/b11-8+/t19-,20-,21+,22-,23+/m1/s1
InChIKeyFYXYECNDCPDGLI-YLKYOVLQSA-N
XLogP2.52
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-2-yl]methyl acetate (CID 11431579) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](SC/C=C/c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-2-yl]methyl acetate?
The InChIKey is FYXYECNDCPDGLI-YLKYOVLQSA-N. The full InChI is InChI=1S/C23H28O9S/c1-14(24)28-13-19-20(29-15(2)25)21(30-16(3)26)22(31-17(4)27)23(32-19)33-12-8-11-18-9-6-5-7-10-18/h5-11,19-23H,12-13H2,1-4H3/b11-8+/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 480.54 g/mol, XLogP of 2.52, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 11431579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).