6-[(3E)-5-(2-dimethylsilylethyl)-7-fluoro-2-hydroxyhepta-1,3-dien-4-yl]-2-fluoro-5-[2-[hydroxy(methyl)silyl]ethyl]cyclohepta-2,5-dien-1-ol

C21H36F2O3Si2 — CID 174117157

IUPAC6-[(3E)-5-(2-dimethylsilylethyl)-7-fluoro-2-hydroxyhepta-1,3-dien-4-yl]-2-fluoro-5-[2-[hydroxy(methyl)silyl]ethyl]cyclohepta-2,5-dien-1-ol
SMILESC=C(O)/C=C(/C1=C(CC[SiH](C)O)CC=C(F)C(O)C1)C(CCF)CC[SiH](C)C
InChIInChI=1S/C21H36F2O3Si2/c1-15(24)13-18(17(7-10-22)8-11-27(2)3)19-14-21(25)20(23)6-5-16(19)9-12-28(4)26/h6,13,17,21,24-28H,1,5,7-12,14H2,2-4H3/b18-13+
InChIKeyWXHSVEQXTXAFBB-QGOAFFKASA-N
MW430.68 g/mol
LogP4.88
Rot. Bonds11

About 6-[(3E)-5-(2-dimethylsilylethyl)-7-fluoro-2-hydroxyhepta-1,3-dien-4-yl]-2-fluoro-5-[2-[hydroxy(methyl)silyl]ethyl]cyclohepta-2,5-dien-1-ol

6-[(3E)-5-(2-dimethylsilylethyl)-7-fluoro-2-hydroxyhepta-1,3-dien-4-yl]-2-fluoro-5-[2-[hydroxy(methyl)silyl]ethyl]cyclohepta-2,5-dien-1-ol (PubChem CID 174117157) has the molecular formula C21H36F2O3Si2 and a molecular weight of 430.68 g/mol. Its IUPAC name is 6-[(3E)-5-(2-dimethylsilylethyl)-7-fluoro-2-hydroxyhepta-1,3-dien-4-yl]-2-fluoro-5-[2-[hydroxy(methyl)silyl]ethyl]cyclohepta-2,5-dien-1-ol.

Molecular Properties

Compound Name6-[(3E)-5-(2-dimethylsilylethyl)-7-fluoro-2-hydroxyhepta-1,3-dien-4-yl]-2-fluoro-5-[2-[hydroxy(methyl)silyl]ethyl]cyclohepta-2,5-dien-1-ol
PubChem CID174117157
Molecular FormulaC21H36F2O3Si2
Molecular Weight430.68 g/mol
Exact Mass430.22
IUPAC Name6-[(3E)-5-(2-dimethylsilylethyl)-7-fluoro-2-hydroxyhepta-1,3-dien-4-yl]-2-fluoro-5-[2-[hydroxy(methyl)silyl]ethyl]cyclohepta-2,5-dien-1-ol
SMILESC=C(O)/C=C(/C1=C(CC[SiH](C)O)CC=C(F)C(O)C1)C(CCF)CC[SiH](C)C
InChIInChI=1S/C21H36F2O3Si2/c1-15(24)13-18(17(7-10-22)8-11-27(2)3)19-14-21(25)20(23)6-5-16(19)9-12-28(4)26/h6,13,17,21,24-28H,1,5,7-12,14H2,2-4H3/b18-13+
InChIKeyWXHSVEQXTXAFBB-QGOAFFKASA-N
XLogP4.88
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.68
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(3E)-5-(2-dimethylsilylethyl)-7-fluoro-2-hydroxyhepta-1,3-dien-4-yl]-2-fluoro-5-[2-[hydroxy(methyl)silyl]ethyl]cyclohepta-2,5-dien-1-ol with MolForge

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Related Compounds

3-[2-[3-[Tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol
CID 19836152
[(4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexen-1-yl]methanol
CID 10388895
(2Z)-2-[(3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-fluoroethyl)-2-methylidenecyclohexylidene]ethanol
CID 10805241
5-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-8-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-3-en-1-yl]hept-5-en-1-ol
CID 67790066
[(1E,3Z)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylidenecyclonona-1,3-dien-1-yl]-cyclobutylmethanol
CID 173583984
(1E,3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyl-1-tributylstannyltrideca-1,3,11-trien-6-ol
CID 10865711
(2E,5S,6R,7R,8R,9R,10E,12E,15R,16Z,18E,20S,21S,22Z)-1,6,20,24-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-3,5,7,9,11,15,21-heptamethyltetracosa-2,10,12,16,18,22-hexaen-8-ol
CID 10876794
(3R,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-ol
CID 10940657
(1R,2E)-1-[(1R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-3-[tri(propan-2-yl)silyloxymethyl]penta-2,4-dien-1-ol
CID 10962657
(2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylbutyl)cyclohex-2-en-1-ylidene]ethanol
CID 11023803
(2E,4E,6R,7R,10R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,10,12-tetramethyltrideca-2,4-dien-1-ol
CID 11783915
(1R,2R,5S,6S,7R)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,5,7-trimethyl-6-tri(propan-2-yl)silyloxycyclohept-3-en-1-ol
CID 11826285

Frequently Asked Questions

What is the IUPAC name of 6-[(3E)-5-(2-dimethylsilylethyl)-7-fluoro-2-hydroxyhepta-1,3-dien-4-yl]-2-fluoro-5-[2-[hydroxy(methyl)silyl]ethyl]cyclohepta-2,5-dien-1-ol?
The IUPAC name of 6-[(3E)-5-(2-dimethylsilylethyl)-7-fluoro-2-hydroxyhepta-1,3-dien-4-yl]-2-fluoro-5-[2-[hydroxy(methyl)silyl]ethyl]cyclohepta-2,5-dien-1-ol (CID 174117157) is 6-[(3E)-5-(2-dimethylsilylethyl)-7-fluoro-2-hydroxyhepta-1,3-dien-4-yl]-2-fluoro-5-[2-[hydroxy(methyl)silyl]ethyl]cyclohepta-2,5-dien-1-ol.
What is the SMILES notation for 6-[(3E)-5-(2-dimethylsilylethyl)-7-fluoro-2-hydroxyhepta-1,3-dien-4-yl]-2-fluoro-5-[2-[hydroxy(methyl)silyl]ethyl]cyclohepta-2,5-dien-1-ol?
The canonical SMILES for 6-[(3E)-5-(2-dimethylsilylethyl)-7-fluoro-2-hydroxyhepta-1,3-dien-4-yl]-2-fluoro-5-[2-[hydroxy(methyl)silyl]ethyl]cyclohepta-2,5-dien-1-ol is C=C(O)/C=C(/C1=C(CC[SiH](C)O)CC=C(F)C(O)C1)C(CCF)CC[SiH](C)C.
What is the InChIKey of 6-[(3E)-5-(2-dimethylsilylethyl)-7-fluoro-2-hydroxyhepta-1,3-dien-4-yl]-2-fluoro-5-[2-[hydroxy(methyl)silyl]ethyl]cyclohepta-2,5-dien-1-ol?
The InChIKey is WXHSVEQXTXAFBB-QGOAFFKASA-N. The full InChI is InChI=1S/C21H36F2O3Si2/c1-15(24)13-18(17(7-10-22)8-11-27(2)3)19-14-21(25)20(23)6-5-16(19)9-12-28(4)26/h6,13,17,21,24-28H,1,5,7-12,14H2,2-4H3/b18-13+.
What are the key properties of 6-[(3E)-5-(2-dimethylsilylethyl)-7-fluoro-2-hydroxyhepta-1,3-dien-4-yl]-2-fluoro-5-[2-[hydroxy(methyl)silyl]ethyl]cyclohepta-2,5-dien-1-ol?
6-[(3E)-5-(2-dimethylsilylethyl)-7-fluoro-2-hydroxyhepta-1,3-dien-4-yl]-2-fluoro-5-[2-[hydroxy(methyl)silyl]ethyl]cyclohepta-2,5-dien-1-ol has a molecular weight of 430.68 g/mol, XLogP of 4.88, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3E)-5-(2-dimethylsilylethyl)-7-fluoro-2-hydroxyhepta-1,3-dien-4-yl]-2-fluoro-5-[2-[hydroxy(methyl)silyl]ethyl]cyclohepta-2,5-dien-1-ol is sourced from PubChem (CID 174117157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).