[4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate

C21H29NO7 — CID 23574408

IUPAC[4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate
SMILESCC(=O)OC1COC(CC(C)NCc2ccccc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H29NO7/c1-13(22-11-17-8-6-5-7-9-17)10-18-20(28-15(3)24)21(29-16(4)25)19(12-26-18)27-14(2)23/h5-9,13,18-22H,10-12H2,1-4H3
InChIKeyDUTSWYFYTDQYNG-UHFFFAOYSA-N
MW407.46 g/mol
LogP1.75
Rot. Bonds8

About [4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate

[4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate (PubChem CID 23574408) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate
PubChem CID23574408
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Name[4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate
SMILESCC(=O)OC1COC(CC(C)NCc2ccccc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H29NO7/c1-13(22-11-17-8-6-5-7-9-17)10-18-20(28-15(3)24)21(29-16(4)25)19(12-26-18)27-14(2)23/h5-9,13,18-22H,10-12H2,1-4H3
InChIKeyDUTSWYFYTDQYNG-UHFFFAOYSA-N
XLogP1.75
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-6-(2-phenylethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 101090809
[(2R,4R)-2-(4-fluorophenyl)piperidin-4-yl] acetate
CID 141284032
[2-(4-Fluorophenyl)piperidin-4-yl] acetate
CID 174645023
2-[4-(Benzhydrylamino)-3-fluorobutan-2-yl]oxyethyl acetate
CID 175084300
[(2S,3R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(1R)-1-phenylethyl]amino]hexyl] acetate
CID 46845308
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(benzylamino)-6-methoxyoxan-2-yl]methyl acetate
CID 102073006
[(3aS,5R,6S,7R,7aR)-6,7-diacetyloxy-3-benzyl-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d]triazol-5-yl]methyl acetate
CID 102073008
[(2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate
CID 102258710
[(2R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate
CID 102258715
[(1S,3R,4S,5R,6R)-4,5-diacetyloxy-7-benzyl-2-oxa-7-azabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 134833642
[(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-phenylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134971941
[(2R,3R,4S,5S)-3,4-diacetyloxy-1-benzyl-5-methylpyrrolidin-2-yl]methyl acetate
CID 139051609

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate (CID 23574408) is [4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate is CC(=O)OC1COC(CC(C)NCc2ccccc2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate?
The InChIKey is DUTSWYFYTDQYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO7/c1-13(22-11-17-8-6-5-7-9-17)10-18-20(28-15(3)24)21(29-16(4)25)19(12-26-18)27-14(2)23/h5-9,13,18-22H,10-12H2,1-4H3.
What are the key properties of [4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate?
[4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate has a molecular weight of 407.46 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate is sourced from PubChem (CID 23574408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).