[(3Z,6E,7E)-9-formyl-7-methoxy-6-(methoxymethylidene)-5-methylidenedeca-1,3,7,9-tetraen-2-yl] trifluoromethanesulfonate

C16H17F3O6S — CID 144987933

IUPAC[(3Z,6E,7E)-9-formyl-7-methoxy-6-(methoxymethylidene)-5-methylidenedeca-1,3,7,9-tetraen-2-yl] trifluoromethanesulfonate
SMILESC=C(C=O)/C=C(OC)\C(=C\OC)C(=C)/C=C\C(=C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H17F3O6S/c1-11(9-20)8-15(24-5)14(10-23-4)12(2)6-7-13(3)25-26(21,22)16(17,18)19/h6-10H,1-3H2,4-5H3/b7-6-,14-10+,15-8+
InChIKeyZANHQFVTSLUHOW-FAUDRWSXSA-N
MW394.37 g/mol
LogP3.29
Rot. Bonds10

About [(3Z,6E,7E)-9-formyl-7-methoxy-6-(methoxymethylidene)-5-methylidenedeca-1,3,7,9-tetraen-2-yl] trifluoromethanesulfonate

[(3Z,6E,7E)-9-formyl-7-methoxy-6-(methoxymethylidene)-5-methylidenedeca-1,3,7,9-tetraen-2-yl] trifluoromethanesulfonate (PubChem CID 144987933) has the molecular formula C16H17F3O6S and a molecular weight of 394.37 g/mol. Its IUPAC name is [(3Z,6E,7E)-9-formyl-7-methoxy-6-(methoxymethylidene)-5-methylidenedeca-1,3,7,9-tetraen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3Z,6E,7E)-9-formyl-7-methoxy-6-(methoxymethylidene)-5-methylidenedeca-1,3,7,9-tetraen-2-yl] trifluoromethanesulfonate
PubChem CID144987933
Molecular FormulaC16H17F3O6S
Molecular Weight394.37 g/mol
Exact Mass394.07
IUPAC Name[(3Z,6E,7E)-9-formyl-7-methoxy-6-(methoxymethylidene)-5-methylidenedeca-1,3,7,9-tetraen-2-yl] trifluoromethanesulfonate
SMILESC=C(C=O)/C=C(OC)\C(=C\OC)C(=C)/C=C\C(=C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H17F3O6S/c1-11(9-20)8-15(24-5)14(10-23-4)12(2)6-7-13(3)25-26(21,22)16(17,18)19/h6-10H,1-3H2,4-5H3/b7-6-,14-10+,15-8+
InChIKeyZANHQFVTSLUHOW-FAUDRWSXSA-N
XLogP3.29
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3Z,6E,7E)-9-formyl-7-methoxy-6-(methoxymethylidene)-5-methylidenedeca-1,3,7,9-tetraen-2-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

(3E)-5-hydroxy-4-methoxy-2-methylidenehexa-3,5-dienal
CID 142588192
1-fluoroethenyl trifluoromethanesulfonate
CID 87156219
4-methyl-2-methylidenepent-3-enal
CID 118287725
methyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate
CID 11066856
methyl (Z)-3-(trifluoromethylsulfonyloxy)pent-2-enoate
CID 10801422
4-methoxy-2-methylpenta-2,4-dienal
CID 123705990
but-2-en-2-yl trifluoromethanesulfonate
CID 58952347
methyl 4-formyl-2-methylpenta-2,4-dienoate
CID 123410073
[2-formyl-4-[(2E)-4-methoxypenta-2,4-dien-2-yl]phenyl] trifluoromethanesulfonate
CID 166974086
(3Z)-2-methylidene-5-(trifluoromethoxy)hexa-3,5-dienoic acid
CID 144580682
methyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate
CID 24746560
copper;methyl trifluoromethanesulfonate
CID 174775711

Frequently Asked Questions

What is the IUPAC name of [(3Z,6E,7E)-9-formyl-7-methoxy-6-(methoxymethylidene)-5-methylidenedeca-1,3,7,9-tetraen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(3Z,6E,7E)-9-formyl-7-methoxy-6-(methoxymethylidene)-5-methylidenedeca-1,3,7,9-tetraen-2-yl] trifluoromethanesulfonate (CID 144987933) is [(3Z,6E,7E)-9-formyl-7-methoxy-6-(methoxymethylidene)-5-methylidenedeca-1,3,7,9-tetraen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3Z,6E,7E)-9-formyl-7-methoxy-6-(methoxymethylidene)-5-methylidenedeca-1,3,7,9-tetraen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3Z,6E,7E)-9-formyl-7-methoxy-6-(methoxymethylidene)-5-methylidenedeca-1,3,7,9-tetraen-2-yl] trifluoromethanesulfonate is C=C(C=O)/C=C(OC)\C(=C\OC)C(=C)/C=C\C(=C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(3Z,6E,7E)-9-formyl-7-methoxy-6-(methoxymethylidene)-5-methylidenedeca-1,3,7,9-tetraen-2-yl] trifluoromethanesulfonate?
The InChIKey is ZANHQFVTSLUHOW-FAUDRWSXSA-N. The full InChI is InChI=1S/C16H17F3O6S/c1-11(9-20)8-15(24-5)14(10-23-4)12(2)6-7-13(3)25-26(21,22)16(17,18)19/h6-10H,1-3H2,4-5H3/b7-6-,14-10+,15-8+.
What are the key properties of [(3Z,6E,7E)-9-formyl-7-methoxy-6-(methoxymethylidene)-5-methylidenedeca-1,3,7,9-tetraen-2-yl] trifluoromethanesulfonate?
[(3Z,6E,7E)-9-formyl-7-methoxy-6-(methoxymethylidene)-5-methylidenedeca-1,3,7,9-tetraen-2-yl] trifluoromethanesulfonate has a molecular weight of 394.37 g/mol, XLogP of 3.29, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,6E,7E)-9-formyl-7-methoxy-6-(methoxymethylidene)-5-methylidenedeca-1,3,7,9-tetraen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 144987933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).