[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate

C21H24ClNO10 — CID 40928508

IUPAC[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccccc2Cl)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H24ClNO10/c1-10(24)29-9-16-18(30-11(2)25)19(31-12(3)26)17(21(33-16)32-13(4)27)23-20(28)14-7-5-6-8-15(14)22/h5-8,16-19,21H,9H2,1-4H3,(H,23,28)/t16-,17+,18+,19-,21-/m1/s1
InChIKeyYYFCFPHOFMYSCW-WVXKDWSHSA-N
MW485.87 g/mol
LogP1.15
Rot. Bonds7

About [(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate (PubChem CID 40928508) has the molecular formula C21H24ClNO10 and a molecular weight of 485.87 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
PubChem CID40928508
Molecular FormulaC21H24ClNO10
Molecular Weight485.87 g/mol
Exact Mass485.11
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccccc2Cl)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H24ClNO10/c1-10(24)29-9-16-18(30-11(2)25)19(31-12(3)26)17(21(33-16)32-13(4)27)23-20(28)14-7-5-6-8-15(14)22/h5-8,16-19,21H,9H2,1-4H3,(H,23,28)/t16-,17+,18+,19-,21-/m1/s1
InChIKeyYYFCFPHOFMYSCW-WVXKDWSHSA-N
XLogP1.15
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.87
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 51730242
[(2S,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 40928509
[(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate
CID 140874692
[3,4,6-triacetyloxy-5-[(2-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate
CID 4286515
[(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
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate
CID 102318736
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 67206377
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 124717891
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 124801004
[(2S,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(furan-2-carbonylamino)oxan-2-yl]methyl acetate
CID 124528026
[(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 129421492

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate (CID 40928508) is [(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccccc2Cl)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is YYFCFPHOFMYSCW-WVXKDWSHSA-N. The full InChI is InChI=1S/C21H24ClNO10/c1-10(24)29-9-16-18(30-11(2)25)19(31-12(3)26)17(21(33-16)32-13(4)27)23-20(28)14-7-5-6-8-15(14)22/h5-8,16-19,21H,9H2,1-4H3,(H,23,28)/t16-,17+,18+,19-,21-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 485.87 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 40928508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).