(E,3R,4R,5S,6S,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9-trimethyltetradec-7-en-6-ol

C25H52O4Si — CID 158849082

IUPAC(E,3R,4R,5S,6S,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9-trimethyltetradec-7-en-6-ol
SMILESCC[C@H](C[C@H](OC)[C@@H](C)/C=C/[C@H](O)[C@H](C)[C@H](OC)[C@H](C)CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O4Si/c1-13-18(3)24(28-10)20(5)22(26)16-15-19(4)23(27-9)17-21(14-2)29-30(11,12)25(6,7)8/h15-16,18-24,26H,13-14,17H2,1-12H3/b16-15+/t18-,19+,20+,21-,22+,23+,24-/m1/s1
InChIKeyIZFFRIWELIOAMN-HRFLSEQLSA-N
MW444.77 g/mol
LogP6.44
Rot. Bonds14

About (E,3R,4R,5S,6S,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9-trimethyltetradec-7-en-6-ol

(E,3R,4R,5S,6S,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9-trimethyltetradec-7-en-6-ol (PubChem CID 158849082) has the molecular formula C25H52O4Si and a molecular weight of 444.77 g/mol. Its IUPAC name is (E,3R,4R,5S,6S,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9-trimethyltetradec-7-en-6-ol.

Molecular Properties

Compound Name(E,3R,4R,5S,6S,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9-trimethyltetradec-7-en-6-ol
PubChem CID158849082
Molecular FormulaC25H52O4Si
Molecular Weight444.77 g/mol
Exact Mass444.36
IUPAC Name(E,3R,4R,5S,6S,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9-trimethyltetradec-7-en-6-ol
SMILESCC[C@H](C[C@H](OC)[C@@H](C)/C=C/[C@H](O)[C@H](C)[C@H](OC)[C@H](C)CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O4Si/c1-13-18(3)24(28-10)20(5)22(26)16-15-19(4)23(27-9)17-21(14-2)29-30(11,12)25(6,7)8/h15-16,18-24,26H,13-14,17H2,1-12H3/b16-15+/t18-,19+,20+,21-,22+,23+,24-/m1/s1
InChIKeyIZFFRIWELIOAMN-HRFLSEQLSA-N
XLogP6.44
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.77
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] propanoate
CID 155619149
methyl (E,5S,6R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethyldec-2-enoate
CID 102142959
(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol
CID 91516629
(E,5R,6R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethylundec-3-en-1-yn-6-ol
CID 10904310
(4R,5S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethyldec-2-yn-5-ol
CID 25107660
(2R,3R,8S,9S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,4-dimethyl-1-phenylmethoxytridecane-3,5-diol
CID 174039793
(E,4R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-8-trityloxyoct-2-en-4-ol
CID 59891823
(2S,3S,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-3-trimethylsilyloxyoctanal
CID 11811175
tert-butyl-dimethyl-pentan-3-yloxysilane;molecular hydrogen
CID 175100098
(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-ene-1,5-diol
CID 11728066
tert-butyl-dimethyl-oct-5-yn-3-yloxysilane
CID 88749377
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CID 59132379

Frequently Asked Questions

What is the IUPAC name of (E,3R,4R,5S,6S,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9-trimethyltetradec-7-en-6-ol?
The IUPAC name of (E,3R,4R,5S,6S,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9-trimethyltetradec-7-en-6-ol (CID 158849082) is (E,3R,4R,5S,6S,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9-trimethyltetradec-7-en-6-ol.
What is the SMILES notation for (E,3R,4R,5S,6S,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9-trimethyltetradec-7-en-6-ol?
The canonical SMILES for (E,3R,4R,5S,6S,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9-trimethyltetradec-7-en-6-ol is CC[C@H](C[C@H](OC)[C@@H](C)/C=C/[C@H](O)[C@H](C)[C@H](OC)[C@H](C)CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,3R,4R,5S,6S,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9-trimethyltetradec-7-en-6-ol?
The InChIKey is IZFFRIWELIOAMN-HRFLSEQLSA-N. The full InChI is InChI=1S/C25H52O4Si/c1-13-18(3)24(28-10)20(5)22(26)16-15-19(4)23(27-9)17-21(14-2)29-30(11,12)25(6,7)8/h15-16,18-24,26H,13-14,17H2,1-12H3/b16-15+/t18-,19+,20+,21-,22+,23+,24-/m1/s1.
What are the key properties of (E,3R,4R,5S,6S,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9-trimethyltetradec-7-en-6-ol?
(E,3R,4R,5S,6S,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9-trimethyltetradec-7-en-6-ol has a molecular weight of 444.77 g/mol, XLogP of 6.44, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4R,5S,6S,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethoxy-3,5,9-trimethyltetradec-7-en-6-ol is sourced from PubChem (CID 158849082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).