(1R,3S,6S,10S,11R)-3,12-dimethyl-7-(morpholin-4-ylmethyl)-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one

• ChemBase ID: 184900
• Molecular Formular: C19H27NO4
• Molecular Mass: 333.42198
• Monoisotopic Mass: 333.19400835
• SMILES: [C@]123O[C@]1(CC[C@@H]1[C@@H]([C@H]2C(=CC3)C)OC(=O)C1CN1CCOCC1)C
• Canonical SMILES: O=C1O[C@H]2[C@H](C1CN1CCOCC1)CC[C@]1([C@@]3([C@@H]2C(=CC3)C)O1)C
• InChI: InChI=1S/C19H27NO4/c1-12-3-6-19-15(12)16-13(4-5-18(19,2)24-19)14(17(21)23-16)11-20-7-9-22-10-8-20/h3,13-16H,4-11H2,1-2H3/t13-,14?,15+,16-,18-,19+/m0/s1
• InChIKey: WZRAIPYAECTCGI-GPFYWLKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,6S,10S,11R)-3,12-dimethyl-7-(morpholin-4-ylmethyl)-2,9-dioxatetracyclo[9.3.0.0^1,^3.0^6,^1^0]tetradec-12-en-8-one
• IUPAC Traditional name: (1R,3S,6S,10S,11R)-3,12-dimethyl-7-(morpholin-4-ylmethyl)-2,9-dioxatetracyclo[9.3.0.0^1,^3.0^6,^1^0]tetradec-12-en-8-one

Database IDs

• PubChem SID: 164240810
• PubChem CID: 16396120

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4739559
• LogD (pH = 7.4): 1.0224189
• Log P: 1.2394946
• Molar Refractivity: 89.5633 cm^3
• Polarizability: 35.532448 Å^3
• Polar Surface Area: 51.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds