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

C20H27NO8 — CID 102073006

IUPAC[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylamino)-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NCc1ccccc1
InChIInChI=1S/C20H27NO8/c1-12(22)26-11-16-18(27-13(2)23)19(28-14(3)24)17(20(25-4)29-16)21-10-15-8-6-5-7-9-15/h5-9,16-21H,10-11H2,1-4H3/t16-,17-,18-,19-,20-/m1/s1
InChIKeyIOIMEIKAPUQLDI-LASHMREHSA-N
MW409.44 g/mol
LogP0.94
Rot. Bonds8

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

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylamino)-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 102073006) has the molecular formula C20H27NO8 and a molecular weight of 409.44 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylamino)-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylamino)-6-methoxyoxan-2-yl]methyl acetate
PubChem CID102073006
Molecular FormulaC20H27NO8
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylamino)-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NCc1ccccc1
InChIInChI=1S/C20H27NO8/c1-12(22)26-11-16-18(27-13(2)23)19(28-14(3)24)17(20(25-4)29-16)21-10-15-8-6-5-7-9-15/h5-9,16-21H,10-11H2,1-4H3/t16-,17-,18-,19-,20-/m1/s1
InChIKeyIOIMEIKAPUQLDI-LASHMREHSA-N
XLogP0.94
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylamino)-6-methoxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

Acetic acid 3-acetoxy-2-acetoxymethyl-5-acetylamino-6-benzyloxy-tetrahydro-pyran-4-yl ester
CID 538461
4,5-Bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-YL (2E)-3-phenylprop-2-enoate
CID 16271085
3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-1-O-(phenylacetyl)hexopyranose
CID 2960062
[3,4,6-Triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 3123266
(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314712
[(Z)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] N-benzylcarbamate
CID 44437096
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(3-oxo-6-phenylhexanoyl)amino]oxan-2-yl]methyl acetate
CID 132547256
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-fluorophenyl)acetyl]amino]oxan-2-yl]methyl acetate
CID 134130147
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(4-phenylbutanoylamino)oxan-2-yl]methyl acetate
CID 134130419
ethyl 3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 497031
1,3,4,6-Tetra-O-acetyl-2-(benzoylamino)-2-deoxyhexopyranose
CID 253014
(2R,3S,5S)-2-[(benzylamino)methyl]-6-methoxyoxane-3,4,5-triol
CID 72836876

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylamino)-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylamino)-6-methoxyoxan-2-yl]methyl acetate (CID 102073006) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylamino)-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylamino)-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylamino)-6-methoxyoxan-2-yl]methyl acetate is CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylamino)-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is IOIMEIKAPUQLDI-LASHMREHSA-N. The full InChI is InChI=1S/C20H27NO8/c1-12(22)26-11-16-18(27-13(2)23)19(28-14(3)24)17(20(25-4)29-16)21-10-15-8-6-5-7-9-15/h5-9,16-21H,10-11H2,1-4H3/t16-,17-,18-,19-,20-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylamino)-6-methoxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylamino)-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 409.44 g/mol, XLogP of 0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylamino)-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 102073006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).