(E,4R,5S,6S,8S,9R,10S,11R,12R,13R,14S)-5,9,13,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-1-iodo-4,6,8,10,12,14-hexamethylpentadec-1-en-7-one

C45H95IO6Si4 — CID 11073099

IUPAC(E,4R,5S,6S,8S,9R,10S,11R,12R,13R,14S)-5,9,13,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-1-iodo-4,6,8,10,12,14-hexamethylpentadec-1-en-7-one
SMILESC[C@H]([C@@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C/C=C/I)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C45H95IO6Si4/c1-31(28-27-29-46)39(50-54(21,22)43(10,11)12)33(3)37(47)35(5)41(52-56(25,26)45(16,17)18)36(6)38(48)34(4)40(51-55(23,24)44(13,14)15)32(2)30-49-53(19,20)42(7,8)9/h27,29,31-36,38-41,48H,28,30H2,1-26H3/b29-27+/t31-,32+,33-,34-,35-,36+,38-,39+,40-,41+/m1/s1
InChIKeyPPRHBCOFEKIKLL-BCFZFBDJSA-N
MW971.50 g/mol
LogP14.26
Rot. Bonds21

About (E,4R,5S,6S,8S,9R,10S,11R,12R,13R,14S)-5,9,13,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-1-iodo-4,6,8,10,12,14-hexamethylpentadec-1-en-7-one

(E,4R,5S,6S,8S,9R,10S,11R,12R,13R,14S)-5,9,13,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-1-iodo-4,6,8,10,12,14-hexamethylpentadec-1-en-7-one (PubChem CID 11073099) has the molecular formula C45H95IO6Si4 and a molecular weight of 971.50 g/mol. Its IUPAC name is (E,4R,5S,6S,8S,9R,10S,11R,12R,13R,14S)-5,9,13,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-1-iodo-4,6,8,10,12,14-hexamethylpentadec-1-en-7-one.

Molecular Properties

Compound Name(E,4R,5S,6S,8S,9R,10S,11R,12R,13R,14S)-5,9,13,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-1-iodo-4,6,8,10,12,14-hexamethylpentadec-1-en-7-one
PubChem CID11073099
Molecular FormulaC45H95IO6Si4
Molecular Weight971.50 g/mol
Exact Mass970.53
IUPAC Name(E,4R,5S,6S,8S,9R,10S,11R,12R,13R,14S)-5,9,13,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-1-iodo-4,6,8,10,12,14-hexamethylpentadec-1-en-7-one
SMILESC[C@H]([C@@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C/C=C/I)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C45H95IO6Si4/c1-31(28-27-29-46)39(50-54(21,22)43(10,11)12)33(3)37(47)35(5)41(52-56(25,26)45(16,17)18)36(6)38(48)34(4)40(51-55(23,24)44(13,14)15)32(2)30-49-53(19,20)42(7,8)9/h27,29,31-36,38-41,48H,28,30H2,1-26H3/b29-27+/t31-,32+,33-,34-,35-,36+,38-,39+,40-,41+/m1/s1
InChIKeyPPRHBCOFEKIKLL-BCFZFBDJSA-N
XLogP14.26
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.50
LogP ≤ 514.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E,4R,5S,6S,8S,9R,10S,11R,12R,13R,14S)-5,9,13,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-1-iodo-4,6,8,10,12,14-hexamethylpentadec-1-en-7-one with MolForge

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Related Compounds

(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyltridec-12-en-5-one
CID 11767431
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
CID 18393301
(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
CID 11168534
(2R,5S,6R,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethyl-7-oxotetradec-13-enal
CID 134948843
(2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one
CID 134948846
methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate
CID 134970323
(1E,3R,4S,9S,10S,11S,12Z,15S,16R,17R,18S,19S,20Z)-10,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4,18-dihydroxy-1-iodo-3,9,11,13,15,17,19-heptamethyltricosa-1,12,20,22-tetraen-6-one
CID 139252531
(3S,6R,7S,8S)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethylundec-10-en-5-one
CID 12016444
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one
CID 18393300
(6R)-1,3,7-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyltridec-12-en-5-one
CID 54308871
(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one
CID 59627877
(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethylundec-10-en-5-one
CID 59913498

Frequently Asked Questions

What is the IUPAC name of (E,4R,5S,6S,8S,9R,10S,11R,12R,13R,14S)-5,9,13,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-1-iodo-4,6,8,10,12,14-hexamethylpentadec-1-en-7-one?
The IUPAC name of (E,4R,5S,6S,8S,9R,10S,11R,12R,13R,14S)-5,9,13,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-1-iodo-4,6,8,10,12,14-hexamethylpentadec-1-en-7-one (CID 11073099) is (E,4R,5S,6S,8S,9R,10S,11R,12R,13R,14S)-5,9,13,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-1-iodo-4,6,8,10,12,14-hexamethylpentadec-1-en-7-one.
What is the SMILES notation for (E,4R,5S,6S,8S,9R,10S,11R,12R,13R,14S)-5,9,13,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-1-iodo-4,6,8,10,12,14-hexamethylpentadec-1-en-7-one?
The canonical SMILES for (E,4R,5S,6S,8S,9R,10S,11R,12R,13R,14S)-5,9,13,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-1-iodo-4,6,8,10,12,14-hexamethylpentadec-1-en-7-one is C[C@H]([C@@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C/C=C/I)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4R,5S,6S,8S,9R,10S,11R,12R,13R,14S)-5,9,13,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-1-iodo-4,6,8,10,12,14-hexamethylpentadec-1-en-7-one?
The InChIKey is PPRHBCOFEKIKLL-BCFZFBDJSA-N. The full InChI is InChI=1S/C45H95IO6Si4/c1-31(28-27-29-46)39(50-54(21,22)43(10,11)12)33(3)37(47)35(5)41(52-56(25,26)45(16,17)18)36(6)38(48)34(4)40(51-55(23,24)44(13,14)15)32(2)30-49-53(19,20)42(7,8)9/h27,29,31-36,38-41,48H,28,30H2,1-26H3/b29-27+/t31-,32+,33-,34-,35-,36+,38-,39+,40-,41+/m1/s1.
What are the key properties of (E,4R,5S,6S,8S,9R,10S,11R,12R,13R,14S)-5,9,13,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-1-iodo-4,6,8,10,12,14-hexamethylpentadec-1-en-7-one?
(E,4R,5S,6S,8S,9R,10S,11R,12R,13R,14S)-5,9,13,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-1-iodo-4,6,8,10,12,14-hexamethylpentadec-1-en-7-one has a molecular weight of 971.50 g/mol, XLogP of 14.26, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S,6S,8S,9R,10S,11R,12R,13R,14S)-5,9,13,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-1-iodo-4,6,8,10,12,14-hexamethylpentadec-1-en-7-one is sourced from PubChem (CID 11073099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).