methane;[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] acetate;(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-6-propoxy-1-oxacyclotetradeca-3,8-diene;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6,12-tetramethyl-1-oxacyclotetradeca-3,8,12-triene);(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene

C92H155F3O13 — CID 160850923

IUPACmethane;[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] acetate;(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-6-propoxy-1-oxacyclotetradeca-3,8-diene;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6,12-tetramethyl-1-oxacyclotetradeca-3,8,12-triene);(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene
SMILESC.CCCO[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]1C.CO[C@H]1/C=C/CC/C(C)=C\COC/C(C)=C\[C@@H](C)[C@@H]1C.CO[C@H]1/C=C/CC/C(C)=C\COC/C(C)=C\[C@@H](C)[C@@H]1C.CO[C@H]1/C=C/CCCCCOC/C(C)=C\[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C19H34O3.C18H27F3O2.C18H30O4.2C18H30O2.CH4/c1-5-12-22-19-17(3)14-16(2)15-21-13-10-8-6-7-9-11-18(19)20-4;1-13-11-14(2)15(3)17(22-4)8-6-5-7-16(18(19,20)21)9-10-23-12-13;1-14-12-15(2)18(22-16(3)19)17(20-4)10-8-6-5-7-9-11-21-13-14;2*1-14-8-6-7-9-18(19-5)17(4)16(3)12-15(2)13-20-11-10-14;/h9,11,14,17-19H,5-8,10,12-13,15H2,1-4H3;6,8-9,11,14-15,17H,5,7,10,12H2,1-4H3;8,10,12,15,17-18H,5-7,9,11,13H2,1-4H3;2*7,9-10,12,16-18H,6,8,11,13H2,1-5H3;1H4/b11-9+,16-14-;8-6+,13-11-,16-9-;10-8+,14-12-;2*9-7+,14-10-,15-12-;/t17-,18+,19+;14-,15+,17+;15-,17+,18+;2*16-,17+,18+;/m11111./s1
InChIKeySJGCZLALIWVBBT-VPOJRJLXSA-N
MW1526.23 g/mol
LogP22.97
Rot. Bonds9

About methane;[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] acetate;(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-6-propoxy-1-oxacyclotetradeca-3,8-diene;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6,12-tetramethyl-1-oxacyclotetradeca-3,8,12-triene);(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene

methane;[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] acetate;(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-6-propoxy-1-oxacyclotetradeca-3,8-diene;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6,12-tetramethyl-1-oxacyclotetradeca-3,8,12-triene);(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene (PubChem CID 160850923) has the molecular formula C92H155F3O13 and a molecular weight of 1526.23 g/mol. Its IUPAC name is methane;[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] acetate;(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-6-propoxy-1-oxacyclotetradeca-3,8-diene;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6,12-tetramethyl-1-oxacyclotetradeca-3,8,12-triene);(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene.

Molecular Properties

Compound Namemethane;[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] acetate;(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-6-propoxy-1-oxacyclotetradeca-3,8-diene;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6,12-tetramethyl-1-oxacyclotetradeca-3,8,12-triene);(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene
PubChem CID160850923
Molecular FormulaC92H155F3O13
Molecular Weight1526.23 g/mol
Exact Mass1525.14
IUPAC Namemethane;[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] acetate;(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-6-propoxy-1-oxacyclotetradeca-3,8-diene;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6,12-tetramethyl-1-oxacyclotetradeca-3,8,12-triene);(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene
SMILESC.CCCO[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]1C.CO[C@H]1/C=C/CC/C(C)=C\COC/C(C)=C\[C@@H](C)[C@@H]1C.CO[C@H]1/C=C/CC/C(C)=C\COC/C(C)=C\[C@@H](C)[C@@H]1C.CO[C@H]1/C=C/CCCCCOC/C(C)=C\[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C19H34O3.C18H27F3O2.C18H30O4.2C18H30O2.CH4/c1-5-12-22-19-17(3)14-16(2)15-21-13-10-8-6-7-9-11-18(19)20-4;1-13-11-14(2)15(3)17(22-4)8-6-5-7-16(18(19,20)21)9-10-23-12-13;1-14-12-15(2)18(22-16(3)19)17(20-4)10-8-6-5-7-9-11-21-13-14;2*1-14-8-6-7-9-18(19-5)17(4)16(3)12-15(2)13-20-11-10-14;/h9,11,14,17-19H,5-8,10,12-13,15H2,1-4H3;6,8-9,11,14-15,17H,5,7,10,12H2,1-4H3;8,10,12,15,17-18H,5-7,9,11,13H2,1-4H3;2*7,9-10,12,16-18H,6,8,11,13H2,1-5H3;1H4/b11-9+,16-14-;8-6+,13-11-,16-9-;10-8+,14-12-;2*9-7+,14-10-,15-12-;/t17-,18+,19+;14-,15+,17+;15-,17+,18+;2*16-,17+,18+;/m11111./s1
InChIKeySJGCZLALIWVBBT-VPOJRJLXSA-N
XLogP22.97
TPSA127.83 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001526.23
LogP ≤ 522.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methane;[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] acetate;(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-6-propoxy-1-oxacyclotetradeca-3,8-diene;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6,12-tetramethyl-1-oxacyclotetradeca-3,8,12-triene);(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] acetate;(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-6-propoxy-1-oxacyclotetradeca-3,8-diene;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6,12-tetramethyl-1-oxacyclotetradeca-3,8,12-triene);(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene?
The IUPAC name of methane;[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] acetate;(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-6-propoxy-1-oxacyclotetradeca-3,8-diene;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6,12-tetramethyl-1-oxacyclotetradeca-3,8,12-triene);(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene (CID 160850923) is methane;[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] acetate;(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-6-propoxy-1-oxacyclotetradeca-3,8-diene;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6,12-tetramethyl-1-oxacyclotetradeca-3,8,12-triene);(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene.
What is the SMILES notation for methane;[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] acetate;(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-6-propoxy-1-oxacyclotetradeca-3,8-diene;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6,12-tetramethyl-1-oxacyclotetradeca-3,8,12-triene);(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene?
The canonical SMILES for methane;[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] acetate;(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-6-propoxy-1-oxacyclotetradeca-3,8-diene;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6,12-tetramethyl-1-oxacyclotetradeca-3,8,12-triene);(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene is C.CCCO[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]1C.CO[C@H]1/C=C/CC/C(C)=C\COC/C(C)=C\[C@@H](C)[C@@H]1C.CO[C@H]1/C=C/CC/C(C)=C\COC/C(C)=C\[C@@H](C)[C@@H]1C.CO[C@H]1/C=C/CCCCCOC/C(C)=C\[C@@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of methane;[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] acetate;(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-6-propoxy-1-oxacyclotetradeca-3,8-diene;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6,12-tetramethyl-1-oxacyclotetradeca-3,8,12-triene);(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene?
The InChIKey is SJGCZLALIWVBBT-VPOJRJLXSA-N. The full InChI is InChI=1S/C19H34O3.C18H27F3O2.C18H30O4.2C18H30O2.CH4/c1-5-12-22-19-17(3)14-16(2)15-21-13-10-8-6-7-9-11-18(19)20-4;1-13-11-14(2)15(3)17(22-4)8-6-5-7-16(18(19,20)21)9-10-23-12-13;1-14-12-15(2)18(22-16(3)19)17(20-4)10-8-6-5-7-9-11-21-13-14;2*1-14-8-6-7-9-18(19-5)17(4)16(3)12-15(2)13-20-11-10-14;/h9,11,14,17-19H,5-8,10,12-13,15H2,1-4H3;6,8-9,11,14-15,17H,5,7,10,12H2,1-4H3;8,10,12,15,17-18H,5-7,9,11,13H2,1-4H3;2*7,9-10,12,16-18H,6,8,11,13H2,1-5H3;1H4/b11-9+,16-14-;8-6+,13-11-,16-9-;10-8+,14-12-;2*9-7+,14-10-,15-12-;/t17-,18+,19+;14-,15+,17+;15-,17+,18+;2*16-,17+,18+;/m11111./s1.
What are the key properties of methane;[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] acetate;(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-6-propoxy-1-oxacyclotetradeca-3,8-diene;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6,12-tetramethyl-1-oxacyclotetradeca-3,8,12-triene);(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene?
methane;[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] acetate;(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-6-propoxy-1-oxacyclotetradeca-3,8-diene;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6,12-tetramethyl-1-oxacyclotetradeca-3,8,12-triene);(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene has a molecular weight of 1526.23 g/mol, XLogP of 22.97, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] acetate;(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-6-propoxy-1-oxacyclotetradeca-3,8-diene;bis((3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6,12-tetramethyl-1-oxacyclotetradeca-3,8,12-triene);(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,6-trimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene is sourced from PubChem (CID 160850923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).