[(2R,3S,4R,6S)-6-acetyl-3,4-diacetyloxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate

C15H20O8 — CID 102192106

IUPAC[(2R,3S,4R,6S)-6-acetyl-3,4-diacetyloxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)C2C[C@H](C(C)=O)C(O2)[C@H]1OC(C)=O
InChIInChI=1S/C15H20O8/c1-6(16)10-5-11-13(20-7(2)17)15(22-9(4)19)14(12(10)23-11)21-8(3)18/h10-15H,5H2,1-4H3/t10-,11?,12?,13-,14-,15+/m1/s1
InChIKeyMYQQXXFHJHPVFJ-HTYPPHOASA-N
MW328.32 g/mol
LogP0.16
Rot. Bonds4

About [(2R,3S,4R,6S)-6-acetyl-3,4-diacetyloxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate

[(2R,3S,4R,6S)-6-acetyl-3,4-diacetyloxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate (PubChem CID 102192106) has the molecular formula C15H20O8 and a molecular weight of 328.32 g/mol. Its IUPAC name is [(2R,3S,4R,6S)-6-acetyl-3,4-diacetyloxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,6S)-6-acetyl-3,4-diacetyloxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate
PubChem CID102192106
Molecular FormulaC15H20O8
Molecular Weight328.32 g/mol
Exact Mass328.12
IUPAC Name[(2R,3S,4R,6S)-6-acetyl-3,4-diacetyloxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)C2C[C@H](C(C)=O)C(O2)[C@H]1OC(C)=O
InChIInChI=1S/C15H20O8/c1-6(16)10-5-11-13(20-7(2)17)15(22-9(4)19)14(12(10)23-11)21-8(3)18/h10-15H,5H2,1-4H3/t10-,11?,12?,13-,14-,15+/m1/s1
InChIKeyMYQQXXFHJHPVFJ-HTYPPHOASA-N
XLogP0.16
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,6S)-6-acetyl-3,4-diacetyloxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate?
The IUPAC name of [(2R,3S,4R,6S)-6-acetyl-3,4-diacetyloxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate (CID 102192106) is [(2R,3S,4R,6S)-6-acetyl-3,4-diacetyloxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,6S)-6-acetyl-3,4-diacetyloxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate?
The canonical SMILES for [(2R,3S,4R,6S)-6-acetyl-3,4-diacetyloxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)C2C[C@H](C(C)=O)C(O2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,6S)-6-acetyl-3,4-diacetyloxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate?
The InChIKey is MYQQXXFHJHPVFJ-HTYPPHOASA-N. The full InChI is InChI=1S/C15H20O8/c1-6(16)10-5-11-13(20-7(2)17)15(22-9(4)19)14(12(10)23-11)21-8(3)18/h10-15H,5H2,1-4H3/t10-,11?,12?,13-,14-,15+/m1/s1.
What are the key properties of [(2R,3S,4R,6S)-6-acetyl-3,4-diacetyloxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate?
[(2R,3S,4R,6S)-6-acetyl-3,4-diacetyloxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate has a molecular weight of 328.32 g/mol, XLogP of 0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6S)-6-acetyl-3,4-diacetyloxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate is sourced from PubChem (CID 102192106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).