methyl (1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate

• ChemBase ID: 132325
• Molecular Formular: C20H26O4
• Molecular Mass: 330.41804
• Monoisotopic Mass: 330.18310931
• SMILES: C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]14[C@H]3CC[C@@H](C1)C(=C)C4)C(=O)OC)OC2=O
• Canonical SMILES: COC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@H](C5)CC4)CCC[C@@]2(C)C(=O)O3
• InChI: InChI=1S/C20H26O4/c1-11-9-19-10-12(11)5-6-13(19)20-8-4-7-18(2,17(22)24-20)15(20)14(19)16(21)23-3/h12-15H,1,4-10H2,2-3H3/t12-,13-,14-,15-,18-,19+,20-/m1/s1
• InChIKey: GKRMJALKMNRHGF-WARWBDHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^5,^8.0^1,^1^0.0^2,^8]heptadecane-9-carboxylate
• IUPAC Traditional name: methyl (1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^5,^8.0^1,^1^0.0^2,^8]heptadecane-9-carboxylate
• Synonyms: Gibberellin A9 methyl ester

Database IDs

• CAS Number: 2112-08-5
• MDL Number: MFCD00057857
• PubChem SID: 162226602; 24895018
• PubChem CID: 14057252

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9370248
• LogD (pH = 7.4): 2.9370248
• Log P: 2.9370248
• Molar Refractivity: 87.3324 cm^3
• Polarizability: 35.225315 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter