4,10-diacetyl-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.02,7]trideca-1(9),3,6,10,12-pentaen-5-one

• ChemBase ID: 105041
• Molecular Formular: C18H16O7
• Molecular Mass: 344.31544
• Monoisotopic Mass: 344.08960285
• SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(O)C21C)C(=O)C
• Canonical SMILES: CC(=O)C1=C(O)C2(C(=CC1=O)Oc1c2c(O)c(C)c(c1C(=O)C)O)C
• InChI: InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,22-24H,1-4H3
• InChIKey: ICTZCAHDGHPRQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,10-diacetyl-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),3,6,10,12-pentaen-5-one; 4,10-diacetyl-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),3,6,10,12-pentaen-5-one
• IUPAC Traditional name: 4,10-diacetyl-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),3,6,10,12-pentaen-5-one; 4,10-diacetyl-3,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),3,6,10,12-pentaen-5-one
• Synonyms: (+)-USNIC ACID

Database IDs

• CAS Number: 7562-61-0
• EC Number: 231-456-0
• PubChem SID: 162091773
• PubChem CID: 24211

CALCULATED PROPERTIES

• Acid pKa: 1.3816186
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.7143273
• LogD (pH = 7.4): -2.2211015
• Log P: 1.7244312
• Molar Refractivity: 90.5704 cm^3
• Polarizability: 33.21925 Å^3
• Polar Surface Area: 121.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: HP5295050

Product Information

• Classification: Rare Genuine Natural Compounds

DETAILS

MP Biomedicals - 02158255

Crystalline