[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate

C19H22BrNO8 — CID 70005144

IUPAC[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Br)[C@@H](NC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H22BrNO8/c1-10(22)26-9-14-16(27-11(2)23)17(28-12(3)24)15(18(20)29-14)21-19(25)13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3,(H,21,25)/t14-,15+,16-,17-,18+/m1/s1
InChIKeyYBAUQOSAXUSAOE-ILOCAZANSA-N
MW472.29 g/mol
LogP1.33
Rot. Bonds6

About [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate (PubChem CID 70005144) has the molecular formula C19H22BrNO8 and a molecular weight of 472.29 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate
PubChem CID70005144
Molecular FormulaC19H22BrNO8
Molecular Weight472.29 g/mol
Exact Mass471.05
IUPAC Name[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Br)[C@@H](NC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H22BrNO8/c1-10(22)26-9-14-16(27-11(2)23)17(28-12(3)24)15(18(20)29-14)21-19(25)13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3,(H,21,25)/t14-,15+,16-,17-,18+/m1/s1
InChIKeyYBAUQOSAXUSAOE-ILOCAZANSA-N
XLogP1.33
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134554132
[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
[(3R)-3,4-diacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134558439
[(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 129421492
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-bromo-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 13192071
[(3R,4R,6S)-3,4,6-triacetyloxy-5-[(3-hydroxybenzoyl)amino]oxan-2-yl]methyl acetate
CID 118890995
[(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate
CID 140874692
[3,4,6-triacetyloxy-5-[(4-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate
CID 5082995
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3R,4R,5R,6R)-2,5-diacetyloxy-6-(acetyloxymethyl)-3-benzamidooxan-4-yl]oxyoxane-2-carboxylate
CID 101267473
[(2R,3R,4R)-3,4-diacetyloxy-5-bromooxolan-2-yl]methyl acetate
CID 10903894
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 67206377

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate (CID 70005144) is [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Br)[C@@H](NC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate?
The InChIKey is YBAUQOSAXUSAOE-ILOCAZANSA-N. The full InChI is InChI=1S/C19H22BrNO8/c1-10(22)26-9-14-16(27-11(2)23)17(28-12(3)24)15(18(20)29-14)21-19(25)13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3,(H,21,25)/t14-,15+,16-,17-,18+/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate has a molecular weight of 472.29 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate is sourced from PubChem (CID 70005144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).