[(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-iodo-4,6,8-trimethyldec-2-enyl] acetate

C21H41IO4Si — CID 11203043

IUPAC[(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-iodo-4,6,8-trimethyldec-2-enyl] acetate
SMILESCC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O)[C@H](C)/C=C(/I)COC(C)=O
InChIInChI=1S/C21H41IO4Si/c1-11-14(2)20(26-27(9,10)21(6,7)8)16(4)19(24)15(3)12-18(22)13-25-17(5)23/h12,14-16,19-20,24H,11,13H2,1-10H3/b18-12+/t14-,15+,16+,19+,20+/m0/s1
InChIKeyHFXXNAQAXXCXMH-ZHZYQPEDSA-N
MW512.55 g/mol
LogP5.94
Rot. Bonds10

About [(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-iodo-4,6,8-trimethyldec-2-enyl] acetate

[(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-iodo-4,6,8-trimethyldec-2-enyl] acetate (PubChem CID 11203043) has the molecular formula C21H41IO4Si and a molecular weight of 512.55 g/mol. Its IUPAC name is [(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-iodo-4,6,8-trimethyldec-2-enyl] acetate.

Molecular Properties

Compound Name[(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-iodo-4,6,8-trimethyldec-2-enyl] acetate
PubChem CID11203043
Molecular FormulaC21H41IO4Si
Molecular Weight512.55 g/mol
Exact Mass512.18
IUPAC Name[(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-iodo-4,6,8-trimethyldec-2-enyl] acetate
SMILESCC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O)[C@H](C)/C=C(/I)COC(C)=O
InChIInChI=1S/C21H41IO4Si/c1-11-14(2)20(26-27(9,10)21(6,7)8)16(4)19(24)15(3)12-18(22)13-25-17(5)23/h12,14-16,19-20,24H,11,13H2,1-10H3/b18-12+/t14-,15+,16+,19+,20+/m0/s1
InChIKeyHFXXNAQAXXCXMH-ZHZYQPEDSA-N
XLogP5.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-iodo-4,6,8-trimethyldec-2-enyl] acetate with MolForge

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Related Compounds

ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8,10-pentamethyldodeca-2,10-dienoate
CID 134940787
methyl (2E,5S,6R,7R)-5-hydroxy-6-methyl-7-triethylsilyloxydodeca-2,11-dienoate
CID 134970369
(4R,6E,8R,9S,10S,12R,16Z)-8-((tert-butyldimethylsilyl)oxy)-10,12-dihydroxy-6,9-dimethyloctadeca-6,16-dien-4-yl acetate
CID 163319754
ethyl (E,4R,5S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethyldec-2-enoate
CID 11825546
methyl (Z)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-4,6,8,10-tetramethyldodec-2-enoate
CID 58762123
methyl (2Z,5S,6S,7Z,10S,11R,12R,13S,15Z)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-4,6,8,10,12,14-hexamethyloctadeca-2,7,15-trienoate
CID 89359713
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R,22S)-20-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14-trihydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 173565622
tert-butyl (2E,4Z,7R,12R,13R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoate
CID 10345822
[(E)-5-hydroxy-1-[2,2,4-trimethyl-3-[2-tri(propan-2-yl)silyloxybut-3-enyl]cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate
CID 10505310
methyl (E,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-3,5,7-trimethyloct-2-enoate
CID 10914923
ethyl (E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethyldec-2-enoate
CID 10949401
methyl (2E,5S,6R,7R,8R,9R,10E)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11-iodo-3,5,7,9-tetramethyldodeca-2,10-dienoate
CID 10995565

Frequently Asked Questions

What is the IUPAC name of [(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-iodo-4,6,8-trimethyldec-2-enyl] acetate?
The IUPAC name of [(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-iodo-4,6,8-trimethyldec-2-enyl] acetate (CID 11203043) is [(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-iodo-4,6,8-trimethyldec-2-enyl] acetate.
What is the SMILES notation for [(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-iodo-4,6,8-trimethyldec-2-enyl] acetate?
The canonical SMILES for [(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-iodo-4,6,8-trimethyldec-2-enyl] acetate is CC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O)[C@H](C)/C=C(/I)COC(C)=O.
What is the InChIKey of [(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-iodo-4,6,8-trimethyldec-2-enyl] acetate?
The InChIKey is HFXXNAQAXXCXMH-ZHZYQPEDSA-N. The full InChI is InChI=1S/C21H41IO4Si/c1-11-14(2)20(26-27(9,10)21(6,7)8)16(4)19(24)15(3)12-18(22)13-25-17(5)23/h12,14-16,19-20,24H,11,13H2,1-10H3/b18-12+/t14-,15+,16+,19+,20+/m0/s1.
What are the key properties of [(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-iodo-4,6,8-trimethyldec-2-enyl] acetate?
[(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-iodo-4,6,8-trimethyldec-2-enyl] acetate has a molecular weight of 512.55 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-iodo-4,6,8-trimethyldec-2-enyl] acetate is sourced from PubChem (CID 11203043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).