[(1S,4R)-4-acetyloxycyclohept-2-en-1-yl] acetate

C11H16O4 — CID 10987571

IUPAC[(1S,4R)-4-acetyloxycyclohept-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](OC(C)=O)CCC1
InChIInChI=1S/C11H16O4/c1-8(12)14-10-4-3-5-11(7-6-10)15-9(2)13/h6-7,10-11H,3-5H2,1-2H3/t10-,11+
InChIKeyUADLQVRRAURCBG-PHIMTYICSA-N
MW212.25 g/mol
LogP1.59
Rot. Bonds2

About [(1S,4R)-4-acetyloxycyclohept-2-en-1-yl] acetate

[(1S,4R)-4-acetyloxycyclohept-2-en-1-yl] acetate (PubChem CID 10987571) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is [(1S,4R)-4-acetyloxycyclohept-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R)-4-acetyloxycyclohept-2-en-1-yl] acetate
PubChem CID10987571
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name[(1S,4R)-4-acetyloxycyclohept-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](OC(C)=O)CCC1
InChIInChI=1S/C11H16O4/c1-8(12)14-10-4-3-5-11(7-6-10)15-9(2)13/h6-7,10-11H,3-5H2,1-2H3/t10-,11+
InChIKeyUADLQVRRAURCBG-PHIMTYICSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Chloriolide
CID 11608282
(2S)-2-[(4S)-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 52953250
(2R)-2-[(4R)-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 52953251
(2R)-2-[(4S)-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 52953252
(2S)-2-[(4R)-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 52953296
[(2R,4R)-4-acetyloxy-5-[(2R)-6-oxo-2,3-dihydropyran-2-yl]pentan-2-yl] acetate
CID 72189089
[(E,5S)-5-acetyloxytetradec-6-en-8,10,12-triynyl] acetate
CID 163047187
2H-Pyran-2-one, 3,6-dihydro-6-pentyl-
CID 10176301
2-Cycloocten-1-YL acetate
CID 10997432
2-Cycloheptenyl acetate
CID 11008137
[(1S,4R)-4-hydroxycyclohept-2-en-1-yl] acetate
CID 11126696
Cyclododec-2-en-1-yl acetate
CID 12794161

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-acetyloxycyclohept-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R)-4-acetyloxycyclohept-2-en-1-yl] acetate (CID 10987571) is [(1S,4R)-4-acetyloxycyclohept-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R)-4-acetyloxycyclohept-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R)-4-acetyloxycyclohept-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C[C@H](OC(C)=O)CCC1.
What is the InChIKey of [(1S,4R)-4-acetyloxycyclohept-2-en-1-yl] acetate?
The InChIKey is UADLQVRRAURCBG-PHIMTYICSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(12)14-10-4-3-5-11(7-6-10)15-9(2)13/h6-7,10-11H,3-5H2,1-2H3/t10-,11+.
What are the key properties of [(1S,4R)-4-acetyloxycyclohept-2-en-1-yl] acetate?
[(1S,4R)-4-acetyloxycyclohept-2-en-1-yl] acetate has a molecular weight of 212.25 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-acetyloxycyclohept-2-en-1-yl] acetate is sourced from PubChem (CID 10987571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).