[(2R,3S,4R)-4-acetyloxy-3-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3-methyl-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate

C35H48O21 — CID 134974789

IUPAC[(2R,3S,4R)-4-acetyloxy-3-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3-methyl-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](C)[C@@H](O[C@H]3[C@H](OC(C)=O)C=CO[C@@H]3COC(C)=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H48O21/c1-15-28(49-20(6)40)30(56-35-33(52-23(9)43)32(51-22(8)42)31(50-21(7)41)27(54-35)14-47-18(4)38)26(13-46-17(3)37)53-34(15)55-29-24(48-19(5)39)10-11-44-25(29)12-45-16(2)36/h10-11,15,24-35H,12-14H2,1-9H3/t15-,24-,25-,26-,27-,28-,29+,30-,31-,32+,33-,34-,35-/m1/s1
InChIKeyRRIVFFFNJDVZMQ-DGPRETAPSA-N
MW804.75 g/mol
LogP0.10
Rot. Bonds15

About [(2R,3S,4R)-4-acetyloxy-3-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3-methyl-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,4R)-4-acetyloxy-3-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3-methyl-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134974789) has the molecular formula C35H48O21 and a molecular weight of 804.75 g/mol. Its IUPAC name is [(2R,3S,4R)-4-acetyloxy-3-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3-methyl-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-acetyloxy-3-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3-methyl-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134974789
Molecular FormulaC35H48O21
Molecular Weight804.75 g/mol
Exact Mass804.27
IUPAC Name[(2R,3S,4R)-4-acetyloxy-3-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3-methyl-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](C)[C@@H](O[C@H]3[C@H](OC(C)=O)C=CO[C@@H]3COC(C)=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H48O21/c1-15-28(49-20(6)40)30(56-35-33(52-23(9)43)32(51-22(8)42)31(50-21(7)41)27(54-35)14-47-18(4)38)26(13-46-17(3)37)53-34(15)55-29-24(48-19(5)39)10-11-44-25(29)12-45-16(2)36/h10-11,15,24-35H,12-14H2,1-9H3/t15-,24-,25-,26-,27-,28-,29+,30-,31-,32+,33-,34-,35-/m1/s1
InChIKeyRRIVFFFNJDVZMQ-DGPRETAPSA-N
XLogP0.10
TPSA256.55 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.75
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R)-4-acetyloxy-3-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3-methyl-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-acetyloxy-3-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3-methyl-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R)-4-acetyloxy-3-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3-methyl-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate (CID 134974789) is [(2R,3S,4R)-4-acetyloxy-3-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3-methyl-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R)-4-acetyloxy-3-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3-methyl-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R)-4-acetyloxy-3-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3-methyl-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](C)[C@@H](O[C@H]3[C@H](OC(C)=O)C=CO[C@@H]3COC(C)=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R)-4-acetyloxy-3-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3-methyl-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is RRIVFFFNJDVZMQ-DGPRETAPSA-N. The full InChI is InChI=1S/C35H48O21/c1-15-28(49-20(6)40)30(56-35-33(52-23(9)43)32(51-22(8)42)31(50-21(7)41)27(54-35)14-47-18(4)38)26(13-46-17(3)37)53-34(15)55-29-24(48-19(5)39)10-11-44-25(29)12-45-16(2)36/h10-11,15,24-35H,12-14H2,1-9H3/t15-,24-,25-,26-,27-,28-,29+,30-,31-,32+,33-,34-,35-/m1/s1.
What are the key properties of [(2R,3S,4R)-4-acetyloxy-3-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3-methyl-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,4R)-4-acetyloxy-3-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3-methyl-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 804.75 g/mol, XLogP of 0.10, 15 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-acetyloxy-3-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3-methyl-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134974789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).