(3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2-methyl-6-tri(propan-2-yl)silyloxyocta-1,7-dien-4-ol

C24H49FO3Si2 — CID 169294434

IUPAC(3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2-methyl-6-tri(propan-2-yl)silyloxyocta-1,7-dien-4-ol
SMILESC=C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](F)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=C)C
InChIInChI=1S/C24H49FO3Si2/c1-15-20(27-30(17(4)5,18(6)7)19(8)9)21(25)22(26)23(16(2)3)28-29(13,14)24(10,11)12/h15,17-23,26H,1-2H2,3-14H3/t20-,21+,22-,23+/m0/s1
InChIKeyCXSSKHHCZASICV-GSPCLOLRSA-N
MW460.82 g/mol
LogP7.40
Rot. Bonds12

About (3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2-methyl-6-tri(propan-2-yl)silyloxyocta-1,7-dien-4-ol

(3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2-methyl-6-tri(propan-2-yl)silyloxyocta-1,7-dien-4-ol (PubChem CID 169294434) has the molecular formula C24H49FO3Si2 and a molecular weight of 460.82 g/mol. Its IUPAC name is (3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2-methyl-6-tri(propan-2-yl)silyloxyocta-1,7-dien-4-ol.

Molecular Properties

Compound Name(3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2-methyl-6-tri(propan-2-yl)silyloxyocta-1,7-dien-4-ol
PubChem CID169294434
Molecular FormulaC24H49FO3Si2
Molecular Weight460.82 g/mol
Exact Mass460.32
IUPAC Name(3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2-methyl-6-tri(propan-2-yl)silyloxyocta-1,7-dien-4-ol
SMILESC=C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](F)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=C)C
InChIInChI=1S/C24H49FO3Si2/c1-15-20(27-30(17(4)5,18(6)7)19(8)9)21(25)22(26)23(16(2)3)28-29(13,14)24(10,11)12/h15,17-23,26H,1-2H2,3-14H3/t20-,21+,22-,23+/m0/s1
InChIKeyCXSSKHHCZASICV-GSPCLOLRSA-N
XLogP7.40
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.82
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2-methyl-6-tri(propan-2-yl)silyloxyocta-1,7-dien-4-ol with MolForge

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Related Compounds

Ctk2E3476
CID 11246239
(3R,5R,6R)-3-[tert-butyl(dimethyl)silyl]oxydeca-1,9-diene-5,6-diol
CID 50915370
(3R,4S,6R)-3,4-bis[tri(propan-2-yl)silyloxy]tridec-1-en-6-ol
CID 56594145
(3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-1-en-5-ol
CID 134842206
[(3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-1-en-5-yl]oxidanium
CID 134842332
[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhept-6-enyl]oxidanium
CID 135036750
(6R,12R,14S,15R)-12,14,15-tris[[tert-butyl(dimethyl)silyl]oxy]heptadec-16-en-6-ol
CID 154713023
(E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-tributylstannylhept-6-en-1-ol
CID 10651995
(4R,6S,9S)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]tricos-1-en-4-ol
CID 11296341
(2S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-prop-2-enylhept-6-en-1-ol
CID 10597916
(2S,3S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhex-5-en-3-ol
CID 10619443
(E,3R,4S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-tributylstannylhept-1-en-3-ol
CID 10699574

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2-methyl-6-tri(propan-2-yl)silyloxyocta-1,7-dien-4-ol?
The IUPAC name of (3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2-methyl-6-tri(propan-2-yl)silyloxyocta-1,7-dien-4-ol (CID 169294434) is (3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2-methyl-6-tri(propan-2-yl)silyloxyocta-1,7-dien-4-ol.
What is the SMILES notation for (3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2-methyl-6-tri(propan-2-yl)silyloxyocta-1,7-dien-4-ol?
The canonical SMILES for (3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2-methyl-6-tri(propan-2-yl)silyloxyocta-1,7-dien-4-ol is C=C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](F)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=C)C.
What is the InChIKey of (3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2-methyl-6-tri(propan-2-yl)silyloxyocta-1,7-dien-4-ol?
The InChIKey is CXSSKHHCZASICV-GSPCLOLRSA-N. The full InChI is InChI=1S/C24H49FO3Si2/c1-15-20(27-30(17(4)5,18(6)7)19(8)9)21(25)22(26)23(16(2)3)28-29(13,14)24(10,11)12/h15,17-23,26H,1-2H2,3-14H3/t20-,21+,22-,23+/m0/s1.
What are the key properties of (3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2-methyl-6-tri(propan-2-yl)silyloxyocta-1,7-dien-4-ol?
(3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2-methyl-6-tri(propan-2-yl)silyloxyocta-1,7-dien-4-ol has a molecular weight of 460.82 g/mol, XLogP of 7.40, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-2-methyl-6-tri(propan-2-yl)silyloxyocta-1,7-dien-4-ol is sourced from PubChem (CID 169294434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).