[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-[[1-[(2R,5R)-4,5-diacetyloxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate

C40H44N2O21S — CID 142513559

IUPAC[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-[[1-[(2R,5R)-4,5-diacetyloxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2ccccc2OS(=O)(=O)Oc2ccc(COc3nc(=O)n([C@H]4CC(OC(C)=O)[C@@H](OC(C)=O)O4)cc3C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C40H44N2O21S/c1-20-17-42(33-16-31(54-22(3)44)38(61-33)58-26(7)48)40(49)41-37(20)53-18-27-12-14-28(15-13-27)62-64(50,51)63-30-11-9-8-10-29(30)59-39-36(57-25(6)47)35(56-24(5)46)34(55-23(4)45)32(60-39)19-52-21(2)43/h8-15,17,31-36,38-39H,16,18-19H2,1-7H3/t31?,32-,33-,34+,35+,36-,38+,39?/m1/s1
InChIKeyKTBVAIZPCKMMFT-JHYHCRSLSA-N
MW920.85 g/mol
LogP2.04
Rot. Bonds17

About [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-[[1-[(2R,5R)-4,5-diacetyloxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-[[1-[(2R,5R)-4,5-diacetyloxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate (PubChem CID 142513559) has the molecular formula C40H44N2O21S and a molecular weight of 920.85 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-[[1-[(2R,5R)-4,5-diacetyloxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-[[1-[(2R,5R)-4,5-diacetyloxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate
PubChem CID142513559
Molecular FormulaC40H44N2O21S
Molecular Weight920.85 g/mol
Exact Mass920.22
IUPAC Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-[[1-[(2R,5R)-4,5-diacetyloxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2ccccc2OS(=O)(=O)Oc2ccc(COc3nc(=O)n([C@H]4CC(OC(C)=O)[C@@H](OC(C)=O)O4)cc3C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C40H44N2O21S/c1-20-17-42(33-16-31(54-22(3)44)38(61-33)58-26(7)48)40(49)41-37(20)53-18-27-12-14-28(15-13-27)62-64(50,51)63-30-11-9-8-10-29(30)59-39-36(57-25(6)47)35(56-24(5)46)34(55-23(4)45)32(60-39)19-52-21(2)43/h8-15,17,31-36,38-39H,16,18-19H2,1-7H3/t31?,32-,33-,34+,35+,36-,38+,39?/m1/s1
InChIKeyKTBVAIZPCKMMFT-JHYHCRSLSA-N
XLogP2.04
TPSA282.21 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.85
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-[[1-[(2R,5R)-4,5-diacetyloxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)phenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate
CID 163944856
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 90741032
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-phenylmethoxyphenoxy)oxan-2-yl]methyl acetate
CID 14837931
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate
CID 129448056
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(hydroxymethoxy)phenyl]methoxy]-5-methylpyrimidin-2-one
CID 166679294
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-imidazol-1-ylsulfonyloxyphenoxy)oxan-2-yl]methyl acetate
CID 137402586
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 40815640
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-yloxyoxan-2-yl]methyl acetate
CID 42044613

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-[[1-[(2R,5R)-4,5-diacetyloxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-[[1-[(2R,5R)-4,5-diacetyloxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate (CID 142513559) is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-[[1-[(2R,5R)-4,5-diacetyloxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-[[1-[(2R,5R)-4,5-diacetyloxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-[[1-[(2R,5R)-4,5-diacetyloxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(Oc2ccccc2OS(=O)(=O)Oc2ccc(COc3nc(=O)n([C@H]4CC(OC(C)=O)[C@@H](OC(C)=O)O4)cc3C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-[[1-[(2R,5R)-4,5-diacetyloxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate?
The InChIKey is KTBVAIZPCKMMFT-JHYHCRSLSA-N. The full InChI is InChI=1S/C40H44N2O21S/c1-20-17-42(33-16-31(54-22(3)44)38(61-33)58-26(7)48)40(49)41-37(20)53-18-27-12-14-28(15-13-27)62-64(50,51)63-30-11-9-8-10-29(30)59-39-36(57-25(6)47)35(56-24(5)46)34(55-23(4)45)32(60-39)19-52-21(2)43/h8-15,17,31-36,38-39H,16,18-19H2,1-7H3/t31?,32-,33-,34+,35+,36-,38+,39?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-[[1-[(2R,5R)-4,5-diacetyloxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-[[1-[(2R,5R)-4,5-diacetyloxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate has a molecular weight of 920.85 g/mol, XLogP of 2.04, 17 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-[4-[[1-[(2R,5R)-4,5-diacetyloxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 142513559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).