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

C21H25NO10 — CID 134554132

IUPAC[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)[C@@H](NC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H25NO10/c1-11(23)28-10-16-18(29-12(2)24)19(30-13(3)25)17(21(32-16)31-14(4)26)22-20(27)15-8-6-5-7-9-15/h5-9,16-19,21H,10H2,1-4H3,(H,22,27)/t16?,17-,18-,19+,21?/m0/s1
InChIKeyYCDLVTWRPTYDJW-XPKGASNUSA-N
MW451.43 g/mol
LogP0.50
Rot. Bonds7

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

[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate (PubChem CID 134554132) has the molecular formula C21H25NO10 and a molecular weight of 451.43 g/mol. Its IUPAC name is [(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
PubChem CID134554132
Molecular FormulaC21H25NO10
Molecular Weight451.43 g/mol
Exact Mass451.15
IUPAC Name[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)[C@@H](NC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H25NO10/c1-11(23)28-10-16-18(29-12(2)24)19(30-13(3)25)17(21(32-16)31-14(4)26)22-20(27)15-8-6-5-7-9-15/h5-9,16-19,21H,10H2,1-4H3,(H,22,27)/t16?,17-,18-,19+,21?/m0/s1
InChIKeyYCDLVTWRPTYDJW-XPKGASNUSA-N
XLogP0.50
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
[(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 129421492
[(3R,4R,6S)-3,4,6-triacetyloxy-5-[(3-hydroxybenzoyl)amino]oxan-2-yl]methyl acetate
CID 118890995
[3,4,6-triacetyloxy-5-[(4-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate
CID 5082995
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate
CID 70005144
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
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,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
[(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate
CID 140874692
[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 40928508
[(2S,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 51730242

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate (CID 134554132) is [(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)=O)[C@@H](NC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate?
The InChIKey is YCDLVTWRPTYDJW-XPKGASNUSA-N. The full InChI is InChI=1S/C21H25NO10/c1-11(23)28-10-16-18(29-12(2)24)19(30-13(3)25)17(21(32-16)31-14(4)26)22-20(27)15-8-6-5-7-9-15/h5-9,16-19,21H,10H2,1-4H3,(H,22,27)/t16?,17-,18-,19+,21?/m0/s1.
What are the key properties of [(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate?
[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate has a molecular weight of 451.43 g/mol, XLogP of 0.50, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate is sourced from PubChem (CID 134554132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).