[(2R,5S)-3,4-diacetyloxy-1-methyl-5-[[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]pyrrolidin-2-yl]methyl acetate

C27H39NO15 — CID 134969788

IUPAC[(2R,5S)-3,4-diacetyloxy-1-methyl-5-[[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](C[C@H]2C(OC(C)=O)C(OC(C)=O)[C@@H](COC(C)=O)N2C)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H39NO15/c1-12(29)36-10-20-24(39-15(4)32)23(38-14(3)31)19(28(20)8)9-21-25(40-16(5)33)27(42-18(7)35)26(41-17(6)34)22(43-21)11-37-13(2)30/h19-27H,9-11H2,1-8H3/t19-,20+,21+,22?,23?,24?,25?,26+,27?/m0/s1
InChIKeyGRXKTOCGHQZVMP-LSSAABHRSA-N
MW617.60 g/mol
LogP-0.39
Rot. Bonds11

About [(2R,5S)-3,4-diacetyloxy-1-methyl-5-[[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]pyrrolidin-2-yl]methyl acetate

[(2R,5S)-3,4-diacetyloxy-1-methyl-5-[[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]pyrrolidin-2-yl]methyl acetate (PubChem CID 134969788) has the molecular formula C27H39NO15 and a molecular weight of 617.60 g/mol. Its IUPAC name is [(2R,5S)-3,4-diacetyloxy-1-methyl-5-[[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]pyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,5S)-3,4-diacetyloxy-1-methyl-5-[[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]pyrrolidin-2-yl]methyl acetate
PubChem CID134969788
Molecular FormulaC27H39NO15
Molecular Weight617.60 g/mol
Exact Mass617.23
IUPAC Name[(2R,5S)-3,4-diacetyloxy-1-methyl-5-[[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](C[C@H]2C(OC(C)=O)C(OC(C)=O)[C@@H](COC(C)=O)N2C)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H39NO15/c1-12(29)36-10-20-24(39-15(4)32)23(38-14(3)31)19(28(20)8)9-21-25(40-16(5)33)27(42-18(7)35)26(41-17(6)34)22(43-21)11-37-13(2)30/h19-27H,9-11H2,1-8H3/t19-,20+,21+,22?,23?,24?,25?,26+,27?/m0/s1
InChIKeyGRXKTOCGHQZVMP-LSSAABHRSA-N
XLogP-0.39
TPSA196.57 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.60
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,5S)-3,4-diacetyloxy-1-methyl-5-[[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]pyrrolidin-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-3,4-diacetyloxy-1-methyl-5-[[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]pyrrolidin-2-yl]methyl acetate?
The IUPAC name of [(2R,5S)-3,4-diacetyloxy-1-methyl-5-[[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]pyrrolidin-2-yl]methyl acetate (CID 134969788) is [(2R,5S)-3,4-diacetyloxy-1-methyl-5-[[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]pyrrolidin-2-yl]methyl acetate.
What is the SMILES notation for [(2R,5S)-3,4-diacetyloxy-1-methyl-5-[[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]pyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [(2R,5S)-3,4-diacetyloxy-1-methyl-5-[[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]pyrrolidin-2-yl]methyl acetate is CC(=O)OCC1O[C@H](C[C@H]2C(OC(C)=O)C(OC(C)=O)[C@@H](COC(C)=O)N2C)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,5S)-3,4-diacetyloxy-1-methyl-5-[[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]pyrrolidin-2-yl]methyl acetate?
The InChIKey is GRXKTOCGHQZVMP-LSSAABHRSA-N. The full InChI is InChI=1S/C27H39NO15/c1-12(29)36-10-20-24(39-15(4)32)23(38-14(3)31)19(28(20)8)9-21-25(40-16(5)33)27(42-18(7)35)26(41-17(6)34)22(43-21)11-37-13(2)30/h19-27H,9-11H2,1-8H3/t19-,20+,21+,22?,23?,24?,25?,26+,27?/m0/s1.
What are the key properties of [(2R,5S)-3,4-diacetyloxy-1-methyl-5-[[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]pyrrolidin-2-yl]methyl acetate?
[(2R,5S)-3,4-diacetyloxy-1-methyl-5-[[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]pyrrolidin-2-yl]methyl acetate has a molecular weight of 617.60 g/mol, XLogP of -0.39, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-3,4-diacetyloxy-1-methyl-5-[[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]pyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 134969788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).