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

C21H25IO7S — CID 70476852

IUPAC[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](SC/C=C/c2ccccc2)O[C@H](CI)[C@H]1OC(C)=O
InChIInChI=1S/C21H25IO7S/c1-13(23)26-18-17(12-22)29-21(20(28-15(3)25)19(18)27-14(2)24)30-11-7-10-16-8-5-4-6-9-16/h4-10,17-21H,11-12H2,1-3H3/b10-7+/t17-,18-,19+,20+,21-/m1/s1
InChIKeyRSLSRPUWAOPQGJ-LUSZQUCOSA-N
MW548.40 g/mol
LogP3.39
Rot. Bonds8

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

[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-3-yl] acetate (PubChem CID 70476852) has the molecular formula C21H25IO7S and a molecular weight of 548.40 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-3-yl] acetate
PubChem CID70476852
Molecular FormulaC21H25IO7S
Molecular Weight548.40 g/mol
Exact Mass548.04
IUPAC Name[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](SC/C=C/c2ccccc2)O[C@H](CI)[C@H]1OC(C)=O
InChIInChI=1S/C21H25IO7S/c1-13(23)26-18-17(12-22)29-21(20(28-15(3)25)19(18)27-14(2)24)30-11-7-10-16-8-5-4-6-9-16/h4-10,17-21H,11-12H2,1-3H3/b10-7+/t17-,18-,19+,20+,21-/m1/s1
InChIKeyRSLSRPUWAOPQGJ-LUSZQUCOSA-N
XLogP3.39
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-3-yl] acetate (CID 70476852) is [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](SC/C=C/c2ccccc2)O[C@H](CI)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-3-yl] acetate?
The InChIKey is RSLSRPUWAOPQGJ-LUSZQUCOSA-N. The full InChI is InChI=1S/C21H25IO7S/c1-13(23)26-18-17(12-22)29-21(20(28-15(3)25)19(18)27-14(2)24)30-11-7-10-16-8-5-4-6-9-16/h4-10,17-21H,11-12H2,1-3H3/b10-7+/t17-,18-,19+,20+,21-/m1/s1.
What are the key properties of [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-3-yl] acetate?
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-3-yl] acetate has a molecular weight of 548.40 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxan-3-yl] acetate is sourced from PubChem (CID 70476852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).