[(E,2R,3R,4R)-3,4-diacetyloxy-8-oxooct-6-en-2-yl] acetate

C14H20O7 — CID 134840189

IUPAC[(E,2R,3R,4R)-3,4-diacetyloxy-8-oxooct-6-en-2-yl] acetate
SMILESCC(=O)O[C@H]([C@@H](C)OC(C)=O)[C@@H](C/C=C/C=O)OC(C)=O
InChIInChI=1S/C14H20O7/c1-9(19-10(2)16)14(21-12(4)18)13(20-11(3)17)7-5-6-8-15/h5-6,8-9,13-14H,7H2,1-4H3/b6-5+/t9-,13-,14-/m1/s1
InChIKeyIXJPRDUUGGRSAB-DKWKPRLUSA-N
MW300.31 g/mol
LogP0.95
Rot. Bonds8

About [(E,2R,3R,4R)-3,4-diacetyloxy-8-oxooct-6-en-2-yl] acetate

[(E,2R,3R,4R)-3,4-diacetyloxy-8-oxooct-6-en-2-yl] acetate (PubChem CID 134840189) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is [(E,2R,3R,4R)-3,4-diacetyloxy-8-oxooct-6-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2R,3R,4R)-3,4-diacetyloxy-8-oxooct-6-en-2-yl] acetate
PubChem CID134840189
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name[(E,2R,3R,4R)-3,4-diacetyloxy-8-oxooct-6-en-2-yl] acetate
SMILESCC(=O)O[C@H]([C@@H](C)OC(C)=O)[C@@H](C/C=C/C=O)OC(C)=O
InChIInChI=1S/C14H20O7/c1-9(19-10(2)16)14(21-12(4)18)13(20-11(3)17)7-5-6-8-15/h5-6,8-9,13-14H,7H2,1-4H3/b6-5+/t9-,13-,14-/m1/s1
InChIKeyIXJPRDUUGGRSAB-DKWKPRLUSA-N
XLogP0.95
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,2R,3R,4R)-3,4-diacetyloxy-8-oxooct-6-en-2-yl] acetate?
The IUPAC name of [(E,2R,3R,4R)-3,4-diacetyloxy-8-oxooct-6-en-2-yl] acetate (CID 134840189) is [(E,2R,3R,4R)-3,4-diacetyloxy-8-oxooct-6-en-2-yl] acetate.
What is the SMILES notation for [(E,2R,3R,4R)-3,4-diacetyloxy-8-oxooct-6-en-2-yl] acetate?
The canonical SMILES for [(E,2R,3R,4R)-3,4-diacetyloxy-8-oxooct-6-en-2-yl] acetate is CC(=O)O[C@H]([C@@H](C)OC(C)=O)[C@@H](C/C=C/C=O)OC(C)=O.
What is the InChIKey of [(E,2R,3R,4R)-3,4-diacetyloxy-8-oxooct-6-en-2-yl] acetate?
The InChIKey is IXJPRDUUGGRSAB-DKWKPRLUSA-N. The full InChI is InChI=1S/C14H20O7/c1-9(19-10(2)16)14(21-12(4)18)13(20-11(3)17)7-5-6-8-15/h5-6,8-9,13-14H,7H2,1-4H3/b6-5+/t9-,13-,14-/m1/s1.
What are the key properties of [(E,2R,3R,4R)-3,4-diacetyloxy-8-oxooct-6-en-2-yl] acetate?
[(E,2R,3R,4R)-3,4-diacetyloxy-8-oxooct-6-en-2-yl] acetate has a molecular weight of 300.31 g/mol, XLogP of 0.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3R,4R)-3,4-diacetyloxy-8-oxooct-6-en-2-yl] acetate is sourced from PubChem (CID 134840189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).