(6S)-6-(hydroxymethyl)-6,14-dimethyl-12-oxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15),13-pentaene-16,17-dione

• ChemBase ID: 287503
• Molecular Formular: C19H18O4
• Molecular Mass: 310.34382
• Monoisotopic Mass: 310.12050906
• SMILES: O=C1c2c(ccc3c2CCC[C@@]3(CO)C)c2c(C1=O)c(co2)C
• Canonical SMILES: OC[C@@]1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c1occ2C
• InChI: InChI=1S/C19H18O4/c1-10-8-23-18-12-5-6-13-11(4-3-7-19(13,2)9-20)15(12)17(22)16(21)14(10)18/h5-6,8,20H,3-4,7,9H2,1-2H3/t19-/m1/s1
• InChIKey: XDUXBBDRILEIEZ-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-6-(hydroxymethyl)-6,14-dimethyl-12-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(10),2(7),8,11(15),13-pentaene-16,17-dione
• IUPAC Traditional name: (6S)-6-(hydroxymethyl)-6,14-dimethyl-12-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(10),2(7),8,11(15),13-pentaene-16,17-dione
• Synonyms: (S)-6-(Hydroxymethyl)-1,6-dimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione; Tanshinone IIB

Database IDs

• CAS Number: 17397-93-2
• PubChem SID: 180673034
• PubChem CID: 9926694

CALCULATED PROPERTIES

• Acid pKa: 14.977315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2509234
• LogD (pH = 7.4): 3.2509234
• Log P: 3.2509234
• Molar Refractivity: 86.8637 cm^3
• Polarizability: 33.752773 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Red powder

Product Information

• Purity: 95+%; 97.0