[(2R,3S,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate

C13H20O6 — CID 102144562

IUPAC[(2R,3S,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate
SMILESC=CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)OC(C)=O
InChIInChI=1S/C13H20O6/c1-6-7-12(18-10(4)15)13(19-11(5)16)8(2)17-9(3)14/h6,8,12-13H,1,7H2,2-5H3/t8-,12-,13+/m1/s1
InChIKeyJVACTWUGGKSWPC-WQHBLYJGSA-N
MW272.30 g/mol
LogP1.38
Rot. Bonds7

About [(2R,3S,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate

[(2R,3S,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate (PubChem CID 102144562) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate
PubChem CID102144562
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name[(2R,3S,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate
SMILESC=CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)OC(C)=O
InChIInChI=1S/C13H20O6/c1-6-7-12(18-10(4)15)13(19-11(5)16)8(2)17-9(3)14/h6,8,12-13H,1,7H2,2-5H3/t8-,12-,13+/m1/s1
InChIKeyJVACTWUGGKSWPC-WQHBLYJGSA-N
XLogP1.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(2R,3S,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate?
The IUPAC name of [(2R,3S,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate (CID 102144562) is [(2R,3S,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate?
The canonical SMILES for [(2R,3S,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate is C=CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)OC(C)=O.
What is the InChIKey of [(2R,3S,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate?
The InChIKey is JVACTWUGGKSWPC-WQHBLYJGSA-N. The full InChI is InChI=1S/C13H20O6/c1-6-7-12(18-10(4)15)13(19-11(5)16)8(2)17-9(3)14/h6,8,12-13H,1,7H2,2-5H3/t8-,12-,13+/m1/s1.
What are the key properties of [(2R,3S,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate?
[(2R,3S,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate has a molecular weight of 272.30 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3,4-diacetyloxyhept-6-en-2-yl] acetate is sourced from PubChem (CID 102144562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).