[(4S,5R)-5-acetyloxy-7-cyclohexyl-2-methyl-6-oxohept-2-en-4-yl] acetate

C18H28O5 — CID 57065339

IUPAC[(4S,5R)-5-acetyloxy-7-cyclohexyl-2-methyl-6-oxohept-2-en-4-yl] acetate
SMILESCC(=O)O[C@@H](C=C(C)C)[C@@H](OC(C)=O)C(=O)CC1CCCCC1
InChIInChI=1S/C18H28O5/c1-12(2)10-17(22-13(3)19)18(23-14(4)20)16(21)11-15-8-6-5-7-9-15/h10,15,17-18H,5-9,11H2,1-4H3/t17-,18-/m0/s1
InChIKeyMFHSOBBFEFZNKO-ROUUACIJSA-N
MW324.42 g/mol
LogP3.36
Rot. Bonds7

About [(4S,5R)-5-acetyloxy-7-cyclohexyl-2-methyl-6-oxohept-2-en-4-yl] acetate

[(4S,5R)-5-acetyloxy-7-cyclohexyl-2-methyl-6-oxohept-2-en-4-yl] acetate (PubChem CID 57065339) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is [(4S,5R)-5-acetyloxy-7-cyclohexyl-2-methyl-6-oxohept-2-en-4-yl] acetate.

Molecular Properties

Compound Name[(4S,5R)-5-acetyloxy-7-cyclohexyl-2-methyl-6-oxohept-2-en-4-yl] acetate
PubChem CID57065339
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name[(4S,5R)-5-acetyloxy-7-cyclohexyl-2-methyl-6-oxohept-2-en-4-yl] acetate
SMILESCC(=O)O[C@@H](C=C(C)C)[C@@H](OC(C)=O)C(=O)CC1CCCCC1
InChIInChI=1S/C18H28O5/c1-12(2)10-17(22-13(3)19)18(23-14(4)20)16(21)11-15-8-6-5-7-9-15/h10,15,17-18H,5-9,11H2,1-4H3/t17-,18-/m0/s1
InChIKeyMFHSOBBFEFZNKO-ROUUACIJSA-N
XLogP3.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-acetyloxy-7-cyclohexyl-2-methyl-6-oxohept-2-en-4-yl] acetate?
The IUPAC name of [(4S,5R)-5-acetyloxy-7-cyclohexyl-2-methyl-6-oxohept-2-en-4-yl] acetate (CID 57065339) is [(4S,5R)-5-acetyloxy-7-cyclohexyl-2-methyl-6-oxohept-2-en-4-yl] acetate.
What is the SMILES notation for [(4S,5R)-5-acetyloxy-7-cyclohexyl-2-methyl-6-oxohept-2-en-4-yl] acetate?
The canonical SMILES for [(4S,5R)-5-acetyloxy-7-cyclohexyl-2-methyl-6-oxohept-2-en-4-yl] acetate is CC(=O)O[C@@H](C=C(C)C)[C@@H](OC(C)=O)C(=O)CC1CCCCC1.
What is the InChIKey of [(4S,5R)-5-acetyloxy-7-cyclohexyl-2-methyl-6-oxohept-2-en-4-yl] acetate?
The InChIKey is MFHSOBBFEFZNKO-ROUUACIJSA-N. The full InChI is InChI=1S/C18H28O5/c1-12(2)10-17(22-13(3)19)18(23-14(4)20)16(21)11-15-8-6-5-7-9-15/h10,15,17-18H,5-9,11H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of [(4S,5R)-5-acetyloxy-7-cyclohexyl-2-methyl-6-oxohept-2-en-4-yl] acetate?
[(4S,5R)-5-acetyloxy-7-cyclohexyl-2-methyl-6-oxohept-2-en-4-yl] acetate has a molecular weight of 324.42 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-acetyloxy-7-cyclohexyl-2-methyl-6-oxohept-2-en-4-yl] acetate is sourced from PubChem (CID 57065339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).