(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-chloropropanoate

• ChemBase ID: 203737
• Molecular Formular: C18H21ClO5
• Molecular Mass: 352.80934
• Monoisotopic Mass: 352.10775145
• SMILES: [C@@H]12[C@H]3OC(=O)[C@H]([C@@H]3[C@@H](OC(=O)C(Cl)C)CC(=C1C(=O)C=C2C)C)C
• Canonical SMILES: O=C(C(Cl)C)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=CC2=O)C)C
• InChI: InChI=1S/C18H21ClO5/c1-7-5-11(20)13-8(2)6-12(23-18(22)10(4)19)15-9(3)17(21)24-16(15)14(7)13/h5,9-10,12,14-16H,6H2,1-4H3/t9-,10?,12-,14-,15+,16+/m0/s1
• InChIKey: QBCFETYQOSWQTI-FYXPVSMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-chloropropanoate
• IUPAC Traditional name: (3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-chloropropanoate

Database IDs

• PubChem SID: 164259647
• PubChem CID: 16400900

CALCULATED PROPERTIES

• Acid pKa: 15.018349
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.668609
• LogD (pH = 7.4): 2.668609
• Log P: 2.668609
• Molar Refractivity: 88.6856 cm^3
• Polarizability: 34.727386 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds