[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-enyloxan-3-yl] acetate

C15H22O7 — CID 102572250

IUPAC[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-enyloxan-3-yl] acetate
SMILESC=CC[C@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H22O7/c1-6-7-12-14(21-10(4)17)15(22-11(5)18)13(8(2)19-12)20-9(3)16/h6,8,12-15H,1,7H2,2-5H3/t8-,12+,13+,14+,15+/m0/s1
InChIKeyPRUAJEBYYJKUEH-LMYWXWJPSA-N
MW314.33 g/mol
LogP1.14
Rot. Bonds5

About [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-enyloxan-3-yl] acetate

[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-enyloxan-3-yl] acetate (PubChem CID 102572250) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-enyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-enyloxan-3-yl] acetate
PubChem CID102572250
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-enyloxan-3-yl] acetate
SMILESC=CC[C@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H22O7/c1-6-7-12-14(21-10(4)17)15(22-11(5)18)13(8(2)19-12)20-9(3)16/h6,8,12-15H,1,7H2,2-5H3/t8-,12+,13+,14+,15+/m0/s1
InChIKeyPRUAJEBYYJKUEH-LMYWXWJPSA-N
XLogP1.14
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-enyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-enyloxan-3-yl] acetate (CID 102572250) is [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-enyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-enyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-enyloxan-3-yl] acetate is C=CC[C@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-enyloxan-3-yl] acetate?
The InChIKey is PRUAJEBYYJKUEH-LMYWXWJPSA-N. The full InChI is InChI=1S/C15H22O7/c1-6-7-12-14(21-10(4)17)15(22-11(5)18)13(8(2)19-12)20-9(3)16/h6,8,12-15H,1,7H2,2-5H3/t8-,12+,13+,14+,15+/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-enyloxan-3-yl] acetate?
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-enyloxan-3-yl] acetate has a molecular weight of 314.33 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-enyloxan-3-yl] acetate is sourced from PubChem (CID 102572250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).