[4-acetyloxy-4-(methoxymethyl)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl] acetate

C16H20O6 — CID 5260448

IUPAC[4-acetyloxy-4-(methoxymethyl)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl] acetate
SMILESCOCC1(OC(C)=O)C(=O)C2C3C=CC(C3)C2C1OC(C)=O
InChIInChI=1S/C16H20O6/c1-8(17)21-15-13-11-5-4-10(6-11)12(13)14(19)16(15,7-20-3)22-9(2)18/h4-5,10-13,15H,6-7H2,1-3H3
InChIKeyHMIBKKISLZEADF-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.89
Rot. Bonds4

About [4-acetyloxy-4-(methoxymethyl)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl] acetate

[4-acetyloxy-4-(methoxymethyl)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl] acetate (PubChem CID 5260448) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is [4-acetyloxy-4-(methoxymethyl)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-4-(methoxymethyl)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl] acetate
PubChem CID5260448
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name[4-acetyloxy-4-(methoxymethyl)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl] acetate
SMILESCOCC1(OC(C)=O)C(=O)C2C3C=CC(C3)C2C1OC(C)=O
InChIInChI=1S/C16H20O6/c1-8(17)21-15-13-11-5-4-10(6-11)12(13)14(19)16(15,7-20-3)22-9(2)18/h4-5,10-13,15H,6-7H2,1-3H3
InChIKeyHMIBKKISLZEADF-UHFFFAOYSA-N
XLogP0.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [4-acetyloxy-4-(methoxymethyl)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl] acetate?
The IUPAC name of [4-acetyloxy-4-(methoxymethyl)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl] acetate (CID 5260448) is [4-acetyloxy-4-(methoxymethyl)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl] acetate.
What is the SMILES notation for [4-acetyloxy-4-(methoxymethyl)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl] acetate?
The canonical SMILES for [4-acetyloxy-4-(methoxymethyl)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl] acetate is COCC1(OC(C)=O)C(=O)C2C3C=CC(C3)C2C1OC(C)=O.
What is the InChIKey of [4-acetyloxy-4-(methoxymethyl)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl] acetate?
The InChIKey is HMIBKKISLZEADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-8(17)21-15-13-11-5-4-10(6-11)12(13)14(19)16(15,7-20-3)22-9(2)18/h4-5,10-13,15H,6-7H2,1-3H3.
What are the key properties of [4-acetyloxy-4-(methoxymethyl)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl] acetate?
[4-acetyloxy-4-(methoxymethyl)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl] acetate has a molecular weight of 308.33 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-4-(methoxymethyl)-5-oxo-3-tricyclo[5.2.1.02,6]dec-8-enyl] acetate is sourced from PubChem (CID 5260448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).