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

C21H29NO7 — CID 58633650

IUPAC[(3R,4S,5S,6S)-4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1CC(C)NCc1ccccc1
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/t13?,18-,19+,20-,21-/m0/s1
InChIKeyDUTSWYFYTDQYNG-LANAIQQUSA-N
MW407.46 g/mol
LogP1.75
Rot. Bonds8

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

[(3R,4S,5S,6S)-4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate (PubChem CID 58633650) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is [(3R,4S,5S,6S)-4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S,6S)-4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate
PubChem CID58633650
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Name[(3R,4S,5S,6S)-4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1CC(C)NCc1ccccc1
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/t13?,18-,19+,20-,21-/m0/s1
InChIKeyDUTSWYFYTDQYNG-LANAIQQUSA-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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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6S)-4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5S,6S)-4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate (CID 58633650) is [(3R,4S,5S,6S)-4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5S,6S)-4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5S,6S)-4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1CC(C)NCc1ccccc1.
What is the InChIKey of [(3R,4S,5S,6S)-4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate?
The InChIKey is DUTSWYFYTDQYNG-LANAIQQUSA-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/t13?,18-,19+,20-,21-/m0/s1.
What are the key properties of [(3R,4S,5S,6S)-4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate?
[(3R,4S,5S,6S)-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 [(3R,4S,5S,6S)-4,5-diacetyloxy-6-[2-(benzylamino)propyl]oxan-3-yl] acetate is sourced from PubChem (CID 58633650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).