[(2R,3S,4S,5R,6S)-2-acetyl-3,5-diacetyloxy-6-ethoxy-2-(ethoxymethyl)oxan-4-yl] acetate

C18H28O10 — CID 67799280

IUPAC[(2R,3S,4S,5R,6S)-2-acetyl-3,5-diacetyloxy-6-ethoxy-2-(ethoxymethyl)oxan-4-yl] acetate
SMILESCCOC[C@@]1(C(C)=O)O[C@H](OCC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H28O10/c1-7-23-9-18(10(3)19)16(27-13(6)22)14(25-11(4)20)15(26-12(5)21)17(28-18)24-8-2/h14-17H,7-9H2,1-6H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyLYABKLDNBBNWAJ-ZBRFXRBCSA-N
MW404.41 g/mol
LogP0.54
Rot. Bonds9

About [(2R,3S,4S,5R,6S)-2-acetyl-3,5-diacetyloxy-6-ethoxy-2-(ethoxymethyl)oxan-4-yl] acetate

[(2R,3S,4S,5R,6S)-2-acetyl-3,5-diacetyloxy-6-ethoxy-2-(ethoxymethyl)oxan-4-yl] acetate (PubChem CID 67799280) has the molecular formula C18H28O10 and a molecular weight of 404.41 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-2-acetyl-3,5-diacetyloxy-6-ethoxy-2-(ethoxymethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-2-acetyl-3,5-diacetyloxy-6-ethoxy-2-(ethoxymethyl)oxan-4-yl] acetate
PubChem CID67799280
Molecular FormulaC18H28O10
Molecular Weight404.41 g/mol
Exact Mass404.17
IUPAC Name[(2R,3S,4S,5R,6S)-2-acetyl-3,5-diacetyloxy-6-ethoxy-2-(ethoxymethyl)oxan-4-yl] acetate
SMILESCCOC[C@@]1(C(C)=O)O[C@H](OCC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H28O10/c1-7-23-9-18(10(3)19)16(27-13(6)22)14(25-11(4)20)15(26-12(5)21)17(28-18)24-8-2/h14-17H,7-9H2,1-6H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyLYABKLDNBBNWAJ-ZBRFXRBCSA-N
XLogP0.54
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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,4S,5R,6S)-2-acetyl-3,5-diacetyloxy-6-ethoxy-2-(ethoxymethyl)oxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-2-acetyl-3,5-diacetyloxy-6-ethoxy-2-(ethoxymethyl)oxan-4-yl] acetate (CID 67799280) is [(2R,3S,4S,5R,6S)-2-acetyl-3,5-diacetyloxy-6-ethoxy-2-(ethoxymethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-2-acetyl-3,5-diacetyloxy-6-ethoxy-2-(ethoxymethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-2-acetyl-3,5-diacetyloxy-6-ethoxy-2-(ethoxymethyl)oxan-4-yl] acetate is CCOC[C@@]1(C(C)=O)O[C@H](OCC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-2-acetyl-3,5-diacetyloxy-6-ethoxy-2-(ethoxymethyl)oxan-4-yl] acetate?
The InChIKey is LYABKLDNBBNWAJ-ZBRFXRBCSA-N. The full InChI is InChI=1S/C18H28O10/c1-7-23-9-18(10(3)19)16(27-13(6)22)14(25-11(4)20)15(26-12(5)21)17(28-18)24-8-2/h14-17H,7-9H2,1-6H3/t14-,15-,16+,17+,18+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-2-acetyl-3,5-diacetyloxy-6-ethoxy-2-(ethoxymethyl)oxan-4-yl] acetate?
[(2R,3S,4S,5R,6S)-2-acetyl-3,5-diacetyloxy-6-ethoxy-2-(ethoxymethyl)oxan-4-yl] acetate has a molecular weight of 404.41 g/mol, XLogP of 0.54, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-2-acetyl-3,5-diacetyloxy-6-ethoxy-2-(ethoxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 67799280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).