methyl (3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-bromo-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C26H32BrNO12S — CID 134878634

IUPACmethyl (3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-bromo-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)C1(Br)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1Sc1ccccc1
InChIInChI=1S/C26H32BrNO12S/c1-13(29)28-20-22(21(38-16(4)32)19(37-15(3)31)12-36-14(2)30)40-26(27,25(34)35-6)24(23(20)39-17(5)33)41-18-10-8-7-9-11-18/h7-11,19-24H,12H2,1-6H3,(H,28,29)/t19-,20+,21-,22-,23-,24+,26?/m1/s1
InChIKeySKGZFJKRGRHOKA-ILXGHUQVSA-N
MW662.51 g/mol
LogP1.67
Rot. Bonds11

About methyl (3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-bromo-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-bromo-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 134878634) has the molecular formula C26H32BrNO12S and a molecular weight of 662.51 g/mol. Its IUPAC name is methyl (3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-bromo-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-bromo-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID134878634
Molecular FormulaC26H32BrNO12S
Molecular Weight662.51 g/mol
Exact Mass661.08
IUPAC Namemethyl (3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-bromo-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)C1(Br)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1Sc1ccccc1
InChIInChI=1S/C26H32BrNO12S/c1-13(29)28-20-22(21(38-16(4)32)19(37-15(3)31)12-36-14(2)30)40-26(27,25(34)35-6)24(23(20)39-17(5)33)41-18-10-8-7-9-11-18/h7-11,19-24H,12H2,1-6H3,(H,28,29)/t19-,20+,21-,22-,23-,24+,26?/m1/s1
InChIKeySKGZFJKRGRHOKA-ILXGHUQVSA-N
XLogP1.67
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.51
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-bromo-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-bromo-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-bromo-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 134878634) is methyl (3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-bromo-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-bromo-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-bromo-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)C1(Br)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1Sc1ccccc1.
What is the InChIKey of methyl (3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-bromo-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is SKGZFJKRGRHOKA-ILXGHUQVSA-N. The full InChI is InChI=1S/C26H32BrNO12S/c1-13(29)28-20-22(21(38-16(4)32)19(37-15(3)31)12-36-14(2)30)40-26(27,25(34)35-6)24(23(20)39-17(5)33)41-18-10-8-7-9-11-18/h7-11,19-24H,12H2,1-6H3,(H,28,29)/t19-,20+,21-,22-,23-,24+,26?/m1/s1.
What are the key properties of methyl (3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-bromo-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-bromo-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 662.51 g/mol, XLogP of 1.67, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-bromo-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 134878634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).