4-(Hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridec-4-en-3-one
Basic information
- CAS
79232-33-0- Standard SMILES
CC1CCC2=C(CO)C(=O)OC23CC(C)(C)C2OC123- InChIKey
IAPZIXBAFXUFEO-UHFFFAOYSA-N- Molecular formula
- C15H20O4
- Average molar mass
- 264.32 g/mol
- Monoisotopic mass
- 264.13615911
Names & identifiers
- Preferred name
- 4-(Hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridec-4-en-3-one
- IUPAC
- 4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridec-4-en-3-one
- English name
- alliacol B
- Molecular formula
- C15H20O4
- Molecular weight
- 264.32
Names & synonyms
NSC 350186orb2943074TN89824-(Hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridec-4-en-3-onealliacol B12-Hydroxydehydroalliacolide(1aR,2R,7aS,9aR)-3,4,9,9a-Tetrahydro-5-hydroxymethyl-2,9,9-trimethyl-8H-oxireno[1,7a]indeno[3a,4-b]furan-6(2H)-one(1aR,2R,7aS)-2α,9,9-Trimethyl-5-(hydroxymethyl)-3,4,9,9aα-tetrahydro-8H-oxireno[1,7a]indeno[3a,4-b]furan-6(2H)-one8H-Oxireno[1,7a]indeno[3a,4-b]furan-6(2H)-one, 3,4,9,9a-tetrahydro-5-(hydroxymethyl)-2,9,9-trimethyl-, (1aR,2R,7aS,9aR)- (9CI)
Database identifiers
- CAS
79232-33-0- PubChem CID
- 100159
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 59.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 520
Physicochemical properties
- Boiling point
- 472.2 · 472.2±40.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 13.66 · 13.66±0.10(Predicted)
Chemistry & industry
Applications
UsesAlliacol B is an antibiotic shows weak antibacterial and antifungal activity. Alliacol B inhibits DNA synthesis in cells of the ascitic form of Ehrlich carcinoma[1].
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