(2,3,4,5,6-pentafluorophenyl)methyl (5Z,8R,9R,10E)-9-[(E)-methoxyiminomethyl]-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-12-trimethylsilyloxyhexadeca-5,10-dienoate

C31H45F5N2O5Si — CID 10628009

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl (5Z,8R,9R,10E)-9-[(E)-methoxyiminomethyl]-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-12-trimethylsilyloxyhexadeca-5,10-dienoate
SMILESCCCCC(/C=C/[C@@H](/C=N/OC)[C@@H](C/C=C\CCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F)/C(C)=N\OC)O[Si](C)(C)C
InChIInChI=1S/C31H45F5N2O5Si/c1-8-9-14-23(43-44(5,6)7)18-17-22(19-37-40-3)24(21(2)38-41-4)15-12-10-11-13-16-26(39)42-20-25-27(32)29(34)31(36)30(35)28(25)33/h10,12,17-19,22-24H,8-9,11,13-16,20H2,1-7H3/b12-10-,18-17+,37-19+,38-21-/t22-,23?,24-/m0/s1
InChIKeyPNVHSISKEBJRSG-LHALXLRHSA-N
MW648.79 g/mol
LogP8.40
Rot. Bonds20

About (2,3,4,5,6-pentafluorophenyl)methyl (5Z,8R,9R,10E)-9-[(E)-methoxyiminomethyl]-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-12-trimethylsilyloxyhexadeca-5,10-dienoate

(2,3,4,5,6-pentafluorophenyl)methyl (5Z,8R,9R,10E)-9-[(E)-methoxyiminomethyl]-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-12-trimethylsilyloxyhexadeca-5,10-dienoate (PubChem CID 10628009) has the molecular formula C31H45F5N2O5Si and a molecular weight of 648.79 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl (5Z,8R,9R,10E)-9-[(E)-methoxyiminomethyl]-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-12-trimethylsilyloxyhexadeca-5,10-dienoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl (5Z,8R,9R,10E)-9-[(E)-methoxyiminomethyl]-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-12-trimethylsilyloxyhexadeca-5,10-dienoate
PubChem CID10628009
Molecular FormulaC31H45F5N2O5Si
Molecular Weight648.79 g/mol
Exact Mass648.30
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl (5Z,8R,9R,10E)-9-[(E)-methoxyiminomethyl]-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-12-trimethylsilyloxyhexadeca-5,10-dienoate
SMILESCCCCC(/C=C/[C@@H](/C=N/OC)[C@@H](C/C=C\CCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F)/C(C)=N\OC)O[Si](C)(C)C
InChIInChI=1S/C31H45F5N2O5Si/c1-8-9-14-23(43-44(5,6)7)18-17-22(19-37-40-3)24(21(2)38-41-4)15-12-10-11-13-16-26(39)42-20-25-27(32)29(34)31(36)30(35)28(25)33/h10,12,17-19,22-24H,8-9,11,13-16,20H2,1-7H3/b12-10-,18-17+,37-19+,38-21-/t22-,23?,24-/m0/s1
InChIKeyPNVHSISKEBJRSG-LHALXLRHSA-N
XLogP8.40
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.79
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl)methyl (5Z,8R,9R,10E)-9-[(E)-methoxyiminomethyl]-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-12-trimethylsilyloxyhexadeca-5,10-dienoate with MolForge

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Related Compounds

(2,3,4,5,6-pentafluorophenyl)methyl (5Z,8Z,11E,14Z)-icosa-5,8,11,14-tetraenoate
CID 101351321
methyl (Z)-11-trimethylsilyloxyoctadec-9-enoate
CID 5366650
methyl (E)-13-trimethylsilyloxyoctadec-11-enoate
CID 10000118
methyl (E,10S,13S)-10,13-bis(trimethylsilyloxy)icos-11-enoate
CID 10006194
1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate
CID 91727752
trimethylsilyl (2R,3S,4R,5R)-6-methoxyimino-2,3,4,5-tetrakis(trimethylsilyloxy)hexanoate
CID 91753465
methyl (5Z,11Z,14Z)-8,9-bis(trimethylsilyloxy)icosa-5,11,14-trienoate
CID 91738906
trimethylsilyl (E)-8-trimethylsilyloxy-8-[4-trimethylsilyloxy-5-[(E)-3-trimethylsilyloxyoct-1-enyl]oxolan-2-yl]oct-5-enoate
CID 5371731
trimethylsilyl (Z)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate
CID 21160102
trimethylsilyl (E)-7-[(1R,2R,5E)-5-methoxyimino-3-trimethylsilyloxy-2-[(E)-3-trimethylsilyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 21160097
trimethylsilyl (Z)-7-[(1R,2E,5R)-2-ethoxyimino-5-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoate
CID 91752989
trimethyl-[(E,6S,9R)-9-trimethylsilyloxyoctadec-7-en-6-yl]oxysilane
CID 10025621

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (5Z,8R,9R,10E)-9-[(E)-methoxyiminomethyl]-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-12-trimethylsilyloxyhexadeca-5,10-dienoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (5Z,8R,9R,10E)-9-[(E)-methoxyiminomethyl]-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-12-trimethylsilyloxyhexadeca-5,10-dienoate (CID 10628009) is (2,3,4,5,6-pentafluorophenyl)methyl (5Z,8R,9R,10E)-9-[(E)-methoxyiminomethyl]-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-12-trimethylsilyloxyhexadeca-5,10-dienoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl (5Z,8R,9R,10E)-9-[(E)-methoxyiminomethyl]-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-12-trimethylsilyloxyhexadeca-5,10-dienoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl (5Z,8R,9R,10E)-9-[(E)-methoxyiminomethyl]-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-12-trimethylsilyloxyhexadeca-5,10-dienoate is CCCCC(/C=C/[C@@H](/C=N/OC)[C@@H](C/C=C\CCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F)/C(C)=N\OC)O[Si](C)(C)C.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl (5Z,8R,9R,10E)-9-[(E)-methoxyiminomethyl]-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-12-trimethylsilyloxyhexadeca-5,10-dienoate?
The InChIKey is PNVHSISKEBJRSG-LHALXLRHSA-N. The full InChI is InChI=1S/C31H45F5N2O5Si/c1-8-9-14-23(43-44(5,6)7)18-17-22(19-37-40-3)24(21(2)38-41-4)15-12-10-11-13-16-26(39)42-20-25-27(32)29(34)31(36)30(35)28(25)33/h10,12,17-19,22-24H,8-9,11,13-16,20H2,1-7H3/b12-10-,18-17+,37-19+,38-21-/t22-,23?,24-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl (5Z,8R,9R,10E)-9-[(E)-methoxyiminomethyl]-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-12-trimethylsilyloxyhexadeca-5,10-dienoate?
(2,3,4,5,6-pentafluorophenyl)methyl (5Z,8R,9R,10E)-9-[(E)-methoxyiminomethyl]-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-12-trimethylsilyloxyhexadeca-5,10-dienoate has a molecular weight of 648.79 g/mol, XLogP of 8.40, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl (5Z,8R,9R,10E)-9-[(E)-methoxyiminomethyl]-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-12-trimethylsilyloxyhexadeca-5,10-dienoate is sourced from PubChem (CID 10628009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).