[(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

C28H55IO5Si — CID 155619149

IUPAC[(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
SMILESCCC(=O)O[C@H](CC[C@H](C)[C@H](C[C@@H](CC)O[Si](C)(C)C(C)(C)C)OC)[C@H](C)[C@H](OC)[C@H](C)/C=C/I
InChIInChI=1S/C28H55IO5Si/c1-13-23(34-35(11,12)28(6,7)8)19-25(31-9)20(3)15-16-24(33-26(30)14-2)22(5)27(32-10)21(4)17-18-29/h17-18,20-25,27H,13-16,19H2,1-12H3/b18-17+/t20-,21+,22-,23+,24+,25-,27+/m0/s1
InChIKeyWRYXQWREJCFIAC-RSIWTNMQSA-N
MW626.73 g/mol
LogP8.17
Rot. Bonds17

About [(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

[(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 (PubChem CID 155619149) has the molecular formula C28H55IO5Si and a molecular weight of 626.73 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155619149
Molecular FormulaC28H55IO5Si
Molecular Weight626.73 g/mol
Exact Mass626.29
IUPAC Name[(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
SMILESCCC(=O)O[C@H](CC[C@H](C)[C@H](C[C@@H](CC)O[Si](C)(C)C(C)(C)C)OC)[C@H](C)[C@H](OC)[C@H](C)/C=C/I
InChIInChI=1S/C28H55IO5Si/c1-13-23(34-35(11,12)28(6,7)8)19-25(31-9)20(3)15-16-24(33-26(30)14-2)22(5)27(32-10)21(4)17-18-29/h17-18,20-25,27H,13-16,19H2,1-12H3/b18-17+/t20-,21+,22-,23+,24+,25-,27+/m0/s1
InChIKeyWRYXQWREJCFIAC-RSIWTNMQSA-N
XLogP8.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.73
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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
[(E,3R,4R,5S,6R,9S,10S,12S)-12-hydroxy-1-iodo-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 155142844
[(E,3R,4R,5S,6R,9S,10S,12R)-12-but-1-en-2-yloxy-1-[formyl(methyl)amino]-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 164972773
(E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid
CID 11188272
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylhexanoic acid
CID 59132379
methyl (E,5S,6R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethyldec-2-enoate
CID 102142959
[1-[formyl(methyl)amino]-12-hydroxy-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl] 2-methylpropanoate
CID 155142723
[3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-2,4,6,8-tetramethyldecyl] propanoate
CID 58822510
[(E,3R,4R,5S,6R,9S,10S,12S)-9-amino-10,12-dihydroxy-1-iodo-4-methoxy-3,5,13-trimethyltetradec-1-en-6-yl] furan-2-carboxylate
CID 155162305
(E,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-5,7-dimethyl-6,8-bis(trimethylsilyloxy)undec-2-en-4-one
CID 10896760
methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate
CID 74025798
(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one
CID 11751320

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)O[C@H](CC[C@H](C)[C@H](C[C@@H](CC)O[Si](C)(C)C(C)(C)C)OC)[C@H](C)[C@H](OC)[C@H](C)/C=C/I.
What is the InChIKey of [(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?
The InChIKey is WRYXQWREJCFIAC-RSIWTNMQSA-N. The full InChI is InChI=1S/C28H55IO5Si/c1-13-23(34-35(11,12)28(6,7)8)19-25(31-9)20(3)15-16-24(33-26(30)14-2)22(5)27(32-10)21(4)17-18-29/h17-18,20-25,27H,13-16,19H2,1-12H3/b18-17+/t20-,21+,22-,23+,24+,25-,27+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 626.73 g/mol, XLogP of 8.17, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155619149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).