(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

C42H81IO5Si2 — CID 139252532

IUPAC(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
SMILESC=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC[C@@H](O)C[C@H](O)[C@H](C)/C=C/I
InChIInChI=1S/C42H81IO5Si2/c1-19-20-21-31(4)38(46)35(8)40(48-50(17,18)42(12,13)14)34(7)27-29(2)26-33(6)39(47-49(15,16)41(9,10)11)32(5)22-23-36(44)28-37(45)30(3)24-25-43/h19-21,24-26,30-40,44-46H,1,22-23,27-28H2,2-18H3/b21-20-,25-24+,29-26-/t30-,31+,32+,33+,34+,35-,36-,37+,38+,39+,40-/m1/s1
InChIKeyHIMLIRDYQDAOHF-YTZLOYDJSA-N
MW849.18 g/mol
LogP11.86
Rot. Bonds22

About (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

(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 (PubChem CID 139252532) has the molecular formula C42H81IO5Si2 and a molecular weight of 849.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139252532
Molecular FormulaC42H81IO5Si2
Molecular Weight849.18 g/mol
Exact Mass848.47
IUPAC Name(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
SMILESC=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC[C@@H](O)C[C@H](O)[C@H](C)/C=C/I
InChIInChI=1S/C42H81IO5Si2/c1-19-20-21-31(4)38(46)35(8)40(48-50(17,18)42(12,13)14)34(7)27-29(2)26-33(6)39(47-49(15,16)41(9,10)11)32(5)22-23-36(44)28-37(45)30(3)24-25-43/h19-21,24-26,30-40,44-46H,1,22-23,27-28H2,2-18H3/b21-20-,25-24+,29-26-/t30-,31+,32+,33+,34+,35-,36-,37+,38+,39+,40-/m1/s1
InChIKeyHIMLIRDYQDAOHF-YTZLOYDJSA-N
XLogP11.86
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.18
LogP ≤ 511.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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,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 with MolForge

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Related Compounds

(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
(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
[(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
[(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
triethyl-[(1S,5S,6R,7R,9E,11R,13R,15E)-5,7,11,13-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-1-ethyl-16-iodo-6-methylhexadeca-9,15-dienoxy]silane
CID 138981356
(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
(2S,3R,4S,8S,9R,10R,11S,12S)-3,9-Bis{[tert-butyl(dimethyl)silyl]oxy}-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-triene-1,11-diol
CID 57376395
(Z)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10-pentamethyltridec-11-ene-1,9-diol
CID 58762102
(Z)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethyltetradec-10-en-2-ol
CID 58822514
(Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methoxy-6,8,10,12-tetramethyltetradec-4-en-3-ol
CID 58822540
5-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-8-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-3-en-1-yl]hept-5-en-1-ol
CID 67790066
[(Z,1S,2S,8S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,3Z)-hexa-3,5-dien-2-yl]-2,4,6,8,10-pentamethyl-11-triethylsilyloxyundec-6-enoxy]-triethylsilane
CID 88063134

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC[C@@H](O)C[C@H](O)[C@H](C)/C=C/I.
What is the InChIKey of (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?
The InChIKey is HIMLIRDYQDAOHF-YTZLOYDJSA-N. The full InChI is InChI=1S/C42H81IO5Si2/c1-19-20-21-31(4)38(46)35(8)40(48-50(17,18)42(12,13)14)34(7)27-29(2)26-33(6)39(47-49(15,16)41(9,10)11)32(5)22-23-36(44)28-37(45)30(3)24-25-43/h19-21,24-26,30-40,44-46H,1,22-23,27-28H2,2-18H3/b21-20-,25-24+,29-26-/t30-,31+,32+,33+,34+,35-,36-,37+,38+,39+,40-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 849.18 g/mol, XLogP of 11.86, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139252532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).