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

C24H31NO10 — CID 134130419

IUPAC[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(4-phenylbutanoylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)CCCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H31NO10/c1-14(26)31-13-19-22(32-15(2)27)23(33-16(3)28)21(24(35-19)34-17(4)29)25-20(30)12-8-11-18-9-6-5-7-10-18/h5-7,9-10,19,21-24H,8,11-13H2,1-4H3,(H,25,30)/t19-,21-,22-,23-,24-/m1/s1
InChIKeyWOPVMYUGAQOKPF-JTYPQFNSSA-N
MW493.51 g/mol
LogP1.21
Rot. Bonds10

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

[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(4-phenylbutanoylamino)oxan-2-yl]methyl acetate (PubChem CID 134130419) has the molecular formula C24H31NO10 and a molecular weight of 493.51 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(4-phenylbutanoylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(4-phenylbutanoylamino)oxan-2-yl]methyl acetate
PubChem CID134130419
Molecular FormulaC24H31NO10
Molecular Weight493.51 g/mol
Exact Mass493.19
IUPAC Name[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(4-phenylbutanoylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)CCCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H31NO10/c1-14(26)31-13-19-22(32-15(2)27)23(33-16(3)28)21(24(35-19)34-17(4)29)25-20(30)12-8-11-18-9-6-5-7-10-18/h5-7,9-10,19,21-24H,8,11-13H2,1-4H3,(H,25,30)/t19-,21-,22-,23-,24-/m1/s1
InChIKeyWOPVMYUGAQOKPF-JTYPQFNSSA-N
XLogP1.21
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 51.21
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(4-phenylbutanoylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(4-phenylbutanoylamino)oxan-2-yl]methyl acetate (CID 134130419) is [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(4-phenylbutanoylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(4-phenylbutanoylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(4-phenylbutanoylamino)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)CCCc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(4-phenylbutanoylamino)oxan-2-yl]methyl acetate?
The InChIKey is WOPVMYUGAQOKPF-JTYPQFNSSA-N. The full InChI is InChI=1S/C24H31NO10/c1-14(26)31-13-19-22(32-15(2)27)23(33-16(3)28)21(24(35-19)34-17(4)29)25-20(30)12-8-11-18-9-6-5-7-10-18/h5-7,9-10,19,21-24H,8,11-13H2,1-4H3,(H,25,30)/t19-,21-,22-,23-,24-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(4-phenylbutanoylamino)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(4-phenylbutanoylamino)oxan-2-yl]methyl acetate has a molecular weight of 493.51 g/mol, XLogP of 1.21, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(4-phenylbutanoylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 134130419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).