[(1S,2S,4S,7R,8R,9S,10S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2R)-4-iodobut-3-yn-2-yl]-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethylundecoxy]-tert-butyl-dimethylsilane

C45H85IO5Si3 — CID 53381382

IUPAC[(1S,2S,4S,7R,8R,9S,10S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2R)-4-iodobut-3-yn-2-yl]-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethylundecoxy]-tert-butyl-dimethylsilane
SMILESCOc1ccc(CO[C@H]([C@@H](C)[C@@H](CC[C@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C#CI)O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C45H85IO5Si3/c1-33(30-35(3)41(34(2)28-29-46)51-54(20,21)45(12,13)14)22-27-40(50-53(18,19)44(9,10)11)37(5)42(36(4)31-49-52(16,17)43(6,7)8)48-32-38-23-25-39(47-15)26-24-38/h23-26,33-37,40-42H,22,27,30-32H2,1-21H3/t33-,34+,35-,36-,37-,40+,41+,42-/m0/s1
InChIKeyPGZHKECKYCQEDU-DZOFOCHHSA-N
MW917.33 g/mol
LogP14.13
Rot. Bonds21

About [(1S,2S,4S,7R,8R,9S,10S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2R)-4-iodobut-3-yn-2-yl]-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethylundecoxy]-tert-butyl-dimethylsilane

[(1S,2S,4S,7R,8R,9S,10S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2R)-4-iodobut-3-yn-2-yl]-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethylundecoxy]-tert-butyl-dimethylsilane (PubChem CID 53381382) has the molecular formula C45H85IO5Si3 and a molecular weight of 917.33 g/mol. Its IUPAC name is [(1S,2S,4S,7R,8R,9S,10S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2R)-4-iodobut-3-yn-2-yl]-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethylundecoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,2S,4S,7R,8R,9S,10S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2R)-4-iodobut-3-yn-2-yl]-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethylundecoxy]-tert-butyl-dimethylsilane
PubChem CID53381382
Molecular FormulaC45H85IO5Si3
Molecular Weight917.33 g/mol
Exact Mass916.47
IUPAC Name[(1S,2S,4S,7R,8R,9S,10S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2R)-4-iodobut-3-yn-2-yl]-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethylundecoxy]-tert-butyl-dimethylsilane
SMILESCOc1ccc(CO[C@H]([C@@H](C)[C@@H](CC[C@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C#CI)O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C45H85IO5Si3/c1-33(30-35(3)41(34(2)28-29-46)51-54(20,21)45(12,13)14)22-27-40(50-53(18,19)44(9,10)11)37(5)42(36(4)31-49-52(16,17)43(6,7)8)48-32-38-23-25-39(47-15)26-24-38/h23-26,33-37,40-42H,22,27,30-32H2,1-21H3/t33-,34+,35-,36-,37-,40+,41+,42-/m0/s1
InChIKeyPGZHKECKYCQEDU-DZOFOCHHSA-N
XLogP14.13
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.33
LogP ≤ 514.13
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,7R,8R,9S,10S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2R)-4-iodobut-3-yn-2-yl]-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethylundecoxy]-tert-butyl-dimethylsilane with MolForge

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Related Compounds

tert-butyl-[(2R,3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-3-yl]oxy-dimethylsilane
CID 16754070
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-enoxy]-dimethylsilane
CID 67148866
(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
CID 52920734
(2S,3S,4R,5R,8S,10S,11R,12S,15S,17S,18R)-5,11,15,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4,8,10,12,18-hexamethyl-21-trityloxyhenicosa-13,19-dien-1-ol
CID 91501658
(2S,4S,5S,6R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-7-phenylmethoxyundecan-1-ol
CID 71696774
(3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol
CID 71469752
(2S,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-3,6-bis[(4-methoxyphenyl)methoxy]-N,2,4-trimethylhexanamide
CID 101199274
tert-butyl-[(2R,3S,4S)-1-iodo-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentan-3-yl]oxy-dimethylsilane
CID 11329357
(E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol
CID 53309488
methyl (E,4S,5R,6S,8R,9S,10S,11S,12R,13S,14R)-5,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10,12,14-hexamethyl-7-oxopentadec-2-enoate
CID 10985790
(3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol
CID 102380785
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane
CID 15814219

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,8R,9S,10S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2R)-4-iodobut-3-yn-2-yl]-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethylundecoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,2S,4S,7R,8R,9S,10S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2R)-4-iodobut-3-yn-2-yl]-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethylundecoxy]-tert-butyl-dimethylsilane (CID 53381382) is [(1S,2S,4S,7R,8R,9S,10S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2R)-4-iodobut-3-yn-2-yl]-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethylundecoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,2S,4S,7R,8R,9S,10S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2R)-4-iodobut-3-yn-2-yl]-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethylundecoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,2S,4S,7R,8R,9S,10S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2R)-4-iodobut-3-yn-2-yl]-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethylundecoxy]-tert-butyl-dimethylsilane is COc1ccc(CO[C@H]([C@@H](C)[C@@H](CC[C@H](C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C#CI)O[Si](C)(C)C(C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [(1S,2S,4S,7R,8R,9S,10S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2R)-4-iodobut-3-yn-2-yl]-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethylundecoxy]-tert-butyl-dimethylsilane?
The InChIKey is PGZHKECKYCQEDU-DZOFOCHHSA-N. The full InChI is InChI=1S/C45H85IO5Si3/c1-33(30-35(3)41(34(2)28-29-46)51-54(20,21)45(12,13)14)22-27-40(50-53(18,19)44(9,10)11)37(5)42(36(4)31-49-52(16,17)43(6,7)8)48-32-38-23-25-39(47-15)26-24-38/h23-26,33-37,40-42H,22,27,30-32H2,1-21H3/t33-,34+,35-,36-,37-,40+,41+,42-/m0/s1.
What are the key properties of [(1S,2S,4S,7R,8R,9S,10S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2R)-4-iodobut-3-yn-2-yl]-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethylundecoxy]-tert-butyl-dimethylsilane?
[(1S,2S,4S,7R,8R,9S,10S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2R)-4-iodobut-3-yn-2-yl]-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethylundecoxy]-tert-butyl-dimethylsilane has a molecular weight of 917.33 g/mol, XLogP of 14.13, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,7R,8R,9S,10S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2R)-4-iodobut-3-yn-2-yl]-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethylundecoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 53381382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).