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

C24H32O15 — CID 134883139

IUPAC[(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-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=CO[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C24H32O15/c1-11(25)32-9-18-20(17(7-8-31-18)34-13(3)27)39-24-23(37-16(6)30)22(36-15(5)29)21(35-14(4)28)19(38-24)10-33-12(2)26/h7-8,17-24H,9-10H2,1-6H3/t17-,18-,19-,20+,21?,22+,23-,24+/m1/s1
InChIKeyRCDAESHZJBZWAW-VZPFFHCFSA-N
MW560.51 g/mol
LogP-0.14
Rot. Bonds10

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

[(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134883139) has the molecular formula C24H32O15 and a molecular weight of 560.51 g/mol. Its IUPAC name is [(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134883139
Molecular FormulaC24H32O15
Molecular Weight560.51 g/mol
Exact Mass560.17
IUPAC Name[(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-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=CO[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C24H32O15/c1-11(25)32-9-18-20(17(7-8-31-18)34-13(3)27)39-24-23(37-16(6)30)22(36-15(5)29)21(35-14(4)28)19(38-24)10-33-12(2)26/h7-8,17-24H,9-10H2,1-6H3/t17-,18-,19-,20+,21?,22+,23-,24+/m1/s1
InChIKeyRCDAESHZJBZWAW-VZPFFHCFSA-N
XLogP-0.14
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.51
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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)-4-acetyloxy-3-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate (CID 134883139) is [(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-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=CO[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is RCDAESHZJBZWAW-VZPFFHCFSA-N. The full InChI is InChI=1S/C24H32O15/c1-11(25)32-9-18-20(17(7-8-31-18)34-13(3)27)39-24-23(37-16(6)30)22(36-15(5)29)21(35-14(4)28)19(38-24)10-33-12(2)26/h7-8,17-24H,9-10H2,1-6H3/t17-,18-,19-,20+,21?,22+,23-,24+/m1/s1.
What are the key properties of [(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 560.51 g/mol, XLogP of -0.14, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134883139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).