[4-acetyloxy-2-(bromomethyl)-5-phenylsulfanyl-6-[[2-(propylsulfonyloxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy]oxan-3-yl] acetate

C25H33BrO10S2 — CID 134838376

IUPAC[4-acetyloxy-2-(bromomethyl)-5-phenylsulfanyl-6-[[2-(propylsulfonyloxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy]oxan-3-yl] acetate
SMILESCCCS(=O)(=O)OCC1CC(OC2OC(CBr)C(OC(C)=O)C(OC(C)=O)C2Sc2ccccc2)C=CO1
InChIInChI=1S/C25H33BrO10S2/c1-4-12-38(29,30)32-15-19-13-18(10-11-31-19)35-25-24(37-20-8-6-5-7-9-20)23(34-17(3)28)22(33-16(2)27)21(14-26)36-25/h5-11,18-19,21-25H,4,12-15H2,1-3H3
InChIKeyUVWUWNAQJOTQFD-UHFFFAOYSA-N
MW637.57 g/mol
LogP3.57
Rot. Bonds12

About [4-acetyloxy-2-(bromomethyl)-5-phenylsulfanyl-6-[[2-(propylsulfonyloxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy]oxan-3-yl] acetate

[4-acetyloxy-2-(bromomethyl)-5-phenylsulfanyl-6-[[2-(propylsulfonyloxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy]oxan-3-yl] acetate (PubChem CID 134838376) has the molecular formula C25H33BrO10S2 and a molecular weight of 637.57 g/mol. Its IUPAC name is [4-acetyloxy-2-(bromomethyl)-5-phenylsulfanyl-6-[[2-(propylsulfonyloxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-2-(bromomethyl)-5-phenylsulfanyl-6-[[2-(propylsulfonyloxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy]oxan-3-yl] acetate
PubChem CID134838376
Molecular FormulaC25H33BrO10S2
Molecular Weight637.57 g/mol
Exact Mass636.07
IUPAC Name[4-acetyloxy-2-(bromomethyl)-5-phenylsulfanyl-6-[[2-(propylsulfonyloxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy]oxan-3-yl] acetate
SMILESCCCS(=O)(=O)OCC1CC(OC2OC(CBr)C(OC(C)=O)C(OC(C)=O)C2Sc2ccccc2)C=CO1
InChIInChI=1S/C25H33BrO10S2/c1-4-12-38(29,30)32-15-19-13-18(10-11-31-19)35-25-24(37-20-8-6-5-7-9-20)23(34-17(3)28)22(33-16(2)27)21(14-26)36-25/h5-11,18-19,21-25H,4,12-15H2,1-3H3
InChIKeyUVWUWNAQJOTQFD-UHFFFAOYSA-N
XLogP3.57
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.57
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-2-(bromomethyl)-5-phenylsulfanyl-6-[[2-(propylsulfonyloxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy]oxan-3-yl] acetate?
The IUPAC name of [4-acetyloxy-2-(bromomethyl)-5-phenylsulfanyl-6-[[2-(propylsulfonyloxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy]oxan-3-yl] acetate (CID 134838376) is [4-acetyloxy-2-(bromomethyl)-5-phenylsulfanyl-6-[[2-(propylsulfonyloxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy]oxan-3-yl] acetate.
What is the SMILES notation for [4-acetyloxy-2-(bromomethyl)-5-phenylsulfanyl-6-[[2-(propylsulfonyloxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy]oxan-3-yl] acetate?
The canonical SMILES for [4-acetyloxy-2-(bromomethyl)-5-phenylsulfanyl-6-[[2-(propylsulfonyloxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy]oxan-3-yl] acetate is CCCS(=O)(=O)OCC1CC(OC2OC(CBr)C(OC(C)=O)C(OC(C)=O)C2Sc2ccccc2)C=CO1.
What is the InChIKey of [4-acetyloxy-2-(bromomethyl)-5-phenylsulfanyl-6-[[2-(propylsulfonyloxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy]oxan-3-yl] acetate?
The InChIKey is UVWUWNAQJOTQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrO10S2/c1-4-12-38(29,30)32-15-19-13-18(10-11-31-19)35-25-24(37-20-8-6-5-7-9-20)23(34-17(3)28)22(33-16(2)27)21(14-26)36-25/h5-11,18-19,21-25H,4,12-15H2,1-3H3.
What are the key properties of [4-acetyloxy-2-(bromomethyl)-5-phenylsulfanyl-6-[[2-(propylsulfonyloxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy]oxan-3-yl] acetate?
[4-acetyloxy-2-(bromomethyl)-5-phenylsulfanyl-6-[[2-(propylsulfonyloxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy]oxan-3-yl] acetate has a molecular weight of 637.57 g/mol, XLogP of 3.57, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-2-(bromomethyl)-5-phenylsulfanyl-6-[[2-(propylsulfonyloxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy]oxan-3-yl] acetate is sourced from PubChem (CID 134838376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).