(1E,3E,5R,6S,7R,8R,9S,11E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-3,5,7,9,11-pentamethyltrideca-1,3,11-trien-6-ol

C24H45IO2Si — CID 24740596

IUPAC(1E,3E,5R,6S,7R,8R,9S,11E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-3,5,7,9,11-pentamethyltrideca-1,3,11-trien-6-ol
SMILESC/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)[C@H](C)/C=C(C)/C=C/I
InChIInChI=1S/C24H45IO2Si/c1-12-17(2)15-20(5)23(27-28(10,11)24(7,8)9)21(6)22(26)19(4)16-18(3)13-14-25/h12-14,16,19-23,26H,15H2,1-11H3/b14-13+,17-12+,18-16+/t19-,20+,21-,22+,23-/m1/s1
InChIKeyXHODKJFZXHTBLG-RNFQVRMISA-N
MW520.61 g/mol
LogP7.90
Rot. Bonds10

About (1E,3E,5R,6S,7R,8R,9S,11E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-3,5,7,9,11-pentamethyltrideca-1,3,11-trien-6-ol

(1E,3E,5R,6S,7R,8R,9S,11E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-3,5,7,9,11-pentamethyltrideca-1,3,11-trien-6-ol (PubChem CID 24740596) has the molecular formula C24H45IO2Si and a molecular weight of 520.61 g/mol. Its IUPAC name is (1E,3E,5R,6S,7R,8R,9S,11E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-3,5,7,9,11-pentamethyltrideca-1,3,11-trien-6-ol.

Molecular Properties

Compound Name(1E,3E,5R,6S,7R,8R,9S,11E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-3,5,7,9,11-pentamethyltrideca-1,3,11-trien-6-ol
PubChem CID24740596
Molecular FormulaC24H45IO2Si
Molecular Weight520.61 g/mol
Exact Mass520.22
IUPAC Name(1E,3E,5R,6S,7R,8R,9S,11E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-3,5,7,9,11-pentamethyltrideca-1,3,11-trien-6-ol
SMILESC/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)[C@H](C)/C=C(C)/C=C/I
InChIInChI=1S/C24H45IO2Si/c1-12-17(2)15-20(5)23(27-28(10,11)24(7,8)9)21(6)22(26)19(4)16-18(3)13-14-25/h12-14,16,19-23,26H,15H2,1-11H3/b14-13+,17-12+,18-16+/t19-,20+,21-,22+,23-/m1/s1
InChIKeyXHODKJFZXHTBLG-RNFQVRMISA-N
XLogP7.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1E,3E,5R,6S,7R,8R,9S,11E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-3,5,7,9,11-pentamethyltrideca-1,3,11-trien-6-ol with MolForge

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Related Compounds

(5S,6S,7E,9E)-5,7,9-trimethyl-6-triethylsilyloxyundeca-7,9-dien-4-ol
CID 11416545
tert-butyl-[(2R,3S,4R,5S,6S,7Z)-1-iodo-2,4,6-trimethyl-5-triethylsilyloxydeca-7,9-dien-3-yl]oxy-dimethylsilane
CID 16069310
(3R,4RS,7R)-1-(tert-Butyldimethylsilyloxy)-3,7,11-trimethyl-10-dodecen-4-ol
CID 23727931
(2E,4E,6R,7S,8S,10R,14S,16Z)-1,6,10-tris[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-14-methoxy-4,7-dimethylheptadeca-2,4,16-trien-8-ol
CID 44254188
(1E,4R,5R,7E)-9-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylnona-1,7-dien-4-ol
CID 60153332
[(1R,2R,3E,5Z)-6-iodo-2,4-dimethyl-1-[(2S,3R,4S)-4-methyl-3-trimethylsilyloxyhexan-2-yl]hexa-3,5-dienoxy]-trimethylsilane
CID 134981763
(1S)-1-[(1R,2E,3E)-2-hexylidene-3-(trimethylsilylmethylidene)cyclopentyl]nonan-1-ol
CID 134982741
[(1R,2R,3E,5E)-6-iodo-2,4-dimethyl-1-[(2S,3R,4S)-4-methyl-3-trimethylsilyloxyhexan-2-yl]hexa-3,5-dienoxy]-trimethylsilane
CID 134983131
(2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trien-1-ol
CID 135013443
(1E,3R,4S,6R,9S,10S,11S,12Z,15S,16R,17R,18S,19S,20Z)-10,16-bis[[tert-butyl(dimethyl)silyl]oxy]-1-iodo-3,9,11,13,15,17,19-heptamethyltricosa-1,12,20,22-tetraene-4,6,18-triol
CID 139252532
(1E,3Z,5R,6R,7R)-6-hydroxy-4,5-dimethyl-7-phenylocta-1,3-dien-1-yl dimethylcarbamate
CID 145997834
(2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-triene-1,11-diol
CID 10984837

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5R,6S,7R,8R,9S,11E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-3,5,7,9,11-pentamethyltrideca-1,3,11-trien-6-ol?
The IUPAC name of (1E,3E,5R,6S,7R,8R,9S,11E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-3,5,7,9,11-pentamethyltrideca-1,3,11-trien-6-ol (CID 24740596) is (1E,3E,5R,6S,7R,8R,9S,11E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-3,5,7,9,11-pentamethyltrideca-1,3,11-trien-6-ol.
What is the SMILES notation for (1E,3E,5R,6S,7R,8R,9S,11E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-3,5,7,9,11-pentamethyltrideca-1,3,11-trien-6-ol?
The canonical SMILES for (1E,3E,5R,6S,7R,8R,9S,11E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-3,5,7,9,11-pentamethyltrideca-1,3,11-trien-6-ol is C/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)[C@H](C)/C=C(C)/C=C/I.
What is the InChIKey of (1E,3E,5R,6S,7R,8R,9S,11E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-3,5,7,9,11-pentamethyltrideca-1,3,11-trien-6-ol?
The InChIKey is XHODKJFZXHTBLG-RNFQVRMISA-N. The full InChI is InChI=1S/C24H45IO2Si/c1-12-17(2)15-20(5)23(27-28(10,11)24(7,8)9)21(6)22(26)19(4)16-18(3)13-14-25/h12-14,16,19-23,26H,15H2,1-11H3/b14-13+,17-12+,18-16+/t19-,20+,21-,22+,23-/m1/s1.
What are the key properties of (1E,3E,5R,6S,7R,8R,9S,11E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-3,5,7,9,11-pentamethyltrideca-1,3,11-trien-6-ol?
(1E,3E,5R,6S,7R,8R,9S,11E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-3,5,7,9,11-pentamethyltrideca-1,3,11-trien-6-ol has a molecular weight of 520.61 g/mol, XLogP of 7.90, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5R,6S,7R,8R,9S,11E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-3,5,7,9,11-pentamethyltrideca-1,3,11-trien-6-ol is sourced from PubChem (CID 24740596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).