(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol);(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate

C103H167F3O20 — CID 157163674

About (3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol);(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate

(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol);(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate (PubChem CID 157163674) has the molecular formula C103H167F3O20 and a molecular weight of 1782.44 g/mol. Its IUPAC name is (3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol);(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate.

Molecular Properties

• Compound Name: (3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol);(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate
• PubChem CID: 157163674
• Molecular Formula: C103H167F3O20
• Molecular Weight: 1782.44 g/mol
• Exact Mass: 1781.20
• IUPAC Name: (3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol);(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate
• SMILES: COC(=O)CO[C@H]1[C@H](C)/C=C(/C)COCCCCC/C=C/[C@@H]1OC.CO[C@H]1/C=C/CC/C(C(F)(F)F)=C/COC/C(C)=C\[C@@H](C)[C@@H]1O.CO[C@H]1/C=C/CC/C(C)=C/COC/C(C)=C\[C@@H](C)[C@@H]1O.CO[C@H]1/C=C/CC/C(C)=C\COC/C(C)=C\[C@@H](C)[C@@H]1O.CO[C@H]1/C=C/CC/C(C)=C\COC/C(C)=C\[C@@H](C)[C@@H]1O.CO[C@H]1/C=C/CC/C=C/COC/C(C)=C\[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C19H32O5.C17H25F3O3.3C17H28O3.C16H26O3/c1-15-12-16(2)19(24-14-18(20)22-4)17(21-3)10-8-6-5-7-9-11-23-13-15;1-12-10-13(2)16(21)15(22-3)7-5-4-6-14(17(18,19)20)8-9-23-11-12;3*1-13-7-5-6-8-16(19-4)17(18)15(3)11-14(2)12-20-10-9-13;1-13-11-14(2)16(17)15(18-3)9-7-5-4-6-8-10-19-12-13/h8,10,12,16-17,19H,5-7,9,11,13-14H2,1-4H3;5,7-8,10,13,15-16,21H,4,6,9,11H2,1-3H3;3*6,8-9,11,15-18H,5,7,10,12H2,1-4H3;6-9,11,14-17H,4-5,10,12H2,1-3H3/b10-8+,15-12-;7-5+,12-10-,14-8-;8-6+,13-9+,14-11-;2*8-6+,13-9-,14-11-;8-6+,9-7+,13-11-/t16-,17+,19+;13-,15+,16+;3*15-,16+,17+;14-,15+,16+/m111111/s1
• InChIKey: AMQXBAJVDILCCY-JIPZRADPSA-N
• XLogP: 19.73
• TPSA: 247.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1782.44
LogP ≤ 5	19.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol);(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate?

The IUPAC name of (3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol);(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate (CID 157163674) is (3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol);(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate.

What is the SMILES notation for (3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol);(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate?

The canonical SMILES for (3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol);(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate is COC(=O)CO[C@H]1[C@H](C)/C=C(/C)COCCCCC/C=C/[C@@H]1OC.CO[C@H]1/C=C/CC/C(C(F)(F)F)=C/COC/C(C)=C\[C@@H](C)[C@@H]1O.CO[C@H]1/C=C/CC/C(C)=C/COC/C(C)=C\[C@@H](C)[C@@H]1O.CO[C@H]1/C=C/CC/C(C)=C\COC/C(C)=C\[C@@H](C)[C@@H]1O.CO[C@H]1/C=C/CC/C(C)=C\COC/C(C)=C\[C@@H](C)[C@@H]1O.CO[C@H]1/C=C/CC/C=C/COC/C(C)=C\[C@@H](C)[C@@H]1O.

What is the InChIKey of (3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol);(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate?

The InChIKey is AMQXBAJVDILCCY-JIPZRADPSA-N. The full InChI is InChI=1S/C19H32O5.C17H25F3O3.3C17H28O3.C16H26O3/c1-15-12-16(2)19(24-14-18(20)22-4)17(21-3)10-8-6-5-7-9-11-23-13-15;1-12-10-13(2)16(21)15(22-3)7-5-4-6-14(17(18,19)20)8-9-23-11-12;3*1-13-7-5-6-8-16(19-4)17(18)15(3)11-14(2)12-20-10-9-13;1-13-11-14(2)16(17)15(18-3)9-7-5-4-6-8-10-19-12-13/h8,10,12,16-17,19H,5-7,9,11,13-14H2,1-4H3;5,7-8,10,13,15-16,21H,4,6,9,11H2,1-3H3;3*6,8-9,11,15-18H,5,7,10,12H2,1-4H3;6-9,11,14-17H,4-5,10,12H2,1-3H3/b10-8+,15-12-;7-5+,12-10-,14-8-;8-6+,13-9+,14-11-;2*8-6+,13-9-,14-11-;8-6+,9-7+,13-11-/t16-,17+,19+;13-,15+,16+;3*15-,16+,17+;14-,15+,16+/m111111/s1.

What are the key properties of (3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol);(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate?

(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol);(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate has a molecular weight of 1782.44 g/mol, XLogP of 19.73, 9 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol);(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate is sourced from PubChem (CID 157163674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).