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

C23H32O13 — CID 134974786

IUPAC[(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-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](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H32O13/c1-11-20(33-15(5)27)22(34-16(6)28)19(10-31-13(3)25)35-23(11)36-21-17(32-14(4)26)7-8-29-18(21)9-30-12(2)24/h7-8,11,17-23H,9-10H2,1-6H3/t11-,17-,18-,19-,20-,21+,22+,23+/m1/s1
InChIKeyYDHVTAAJLBFSBT-LYZRDDMTSA-N
MW516.50 g/mol
LogP0.57
Rot. Bonds9

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

[(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134974786) has the molecular formula C23H32O13 and a molecular weight of 516.50 g/mol. Its IUPAC name is [(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134974786
Molecular FormulaC23H32O13
Molecular Weight516.50 g/mol
Exact Mass516.18
IUPAC Name[(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-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](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H32O13/c1-11-20(33-15(5)27)22(34-16(6)28)19(10-31-13(3)25)35-23(11)36-21-17(32-14(4)26)7-8-29-18(21)9-30-12(2)24/h7-8,11,17-23H,9-10H2,1-6H3/t11-,17-,18-,19-,20-,21+,22+,23+/m1/s1
InChIKeyYDHVTAAJLBFSBT-LYZRDDMTSA-N
XLogP0.57
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.50
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate (CID 134974786) is [(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-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,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-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](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is YDHVTAAJLBFSBT-LYZRDDMTSA-N. The full InChI is InChI=1S/C23H32O13/c1-11-20(33-15(5)27)22(34-16(6)28)19(10-31-13(3)25)35-23(11)36-21-17(32-14(4)26)7-8-29-18(21)9-30-12(2)24/h7-8,11,17-23H,9-10H2,1-6H3/t11-,17-,18-,19-,20-,21+,22+,23+/m1/s1.
What are the key properties of [(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 516.50 g/mol, XLogP of 0.57, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-acetyloxy-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134974786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).