[(Z,1R,2S,6S,7R,8R,9S,10S)-1-[(Z,2S)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxyundec-3-enoxy]-tri(propan-2-yl)silane

C48H89IO6Si2 — CID 11105007

IUPAC[(Z,1R,2S,6S,7R,8R,9S,10S)-1-[(Z,2S)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxyundec-3-enoxy]-tri(propan-2-yl)silane
SMILESCOCO[C@H]([C@@H](C)[C@H](O[Si](C(C)C)(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(C)C)[C@@H](C)/C=C\I)[C@@H](C)COCc1ccc(OC)cc1
InChIInChI=1S/C48H89IO6Si2/c1-32(2)56(33(3)4,34(5)6)54-46(39(14)25-26-49)40(15)27-38(13)28-41(16)48(55-57(35(7)8,36(9)10)37(11)12)43(18)47(53-31-50-19)42(17)29-52-30-44-21-23-45(51-20)24-22-44/h21-27,32-37,39-43,46-48H,28-31H2,1-20H3/b26-25-,38-27-/t39-,40-,41-,42-,43+,46-,47-,48+/m0/s1
InChIKeyATALAYDTXLMECN-YMEOKCTISA-N
MW945.31 g/mol
LogP14.79
Rot. Bonds28

About [(Z,1R,2S,6S,7R,8R,9S,10S)-1-[(Z,2S)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxyundec-3-enoxy]-tri(propan-2-yl)silane

[(Z,1R,2S,6S,7R,8R,9S,10S)-1-[(Z,2S)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxyundec-3-enoxy]-tri(propan-2-yl)silane (PubChem CID 11105007) has the molecular formula C48H89IO6Si2 and a molecular weight of 945.31 g/mol. Its IUPAC name is [(Z,1R,2S,6S,7R,8R,9S,10S)-1-[(Z,2S)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxyundec-3-enoxy]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(Z,1R,2S,6S,7R,8R,9S,10S)-1-[(Z,2S)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxyundec-3-enoxy]-tri(propan-2-yl)silane
PubChem CID11105007
Molecular FormulaC48H89IO6Si2
Molecular Weight945.31 g/mol
Exact Mass944.52
IUPAC Name[(Z,1R,2S,6S,7R,8R,9S,10S)-1-[(Z,2S)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxyundec-3-enoxy]-tri(propan-2-yl)silane
SMILESCOCO[C@H]([C@@H](C)[C@H](O[Si](C(C)C)(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(C)C)[C@@H](C)/C=C\I)[C@@H](C)COCc1ccc(OC)cc1
InChIInChI=1S/C48H89IO6Si2/c1-32(2)56(33(3)4,34(5)6)54-46(39(14)25-26-49)40(15)27-38(13)28-41(16)48(55-57(35(7)8,36(9)10)37(11)12)43(18)47(53-31-50-19)42(17)29-52-30-44-21-23-45(51-20)24-22-44/h21-27,32-37,39-43,46-48H,28-31H2,1-20H3/b26-25-,38-27-/t39-,40-,41-,42-,43+,46-,47-,48+/m0/s1
InChIKeyATALAYDTXLMECN-YMEOKCTISA-N
XLogP14.79
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.31
LogP ≤ 514.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(Z,1R,2S,6S,7R,8R,9S,10S)-1-[(Z,2S)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxyundec-3-enoxy]-tri(propan-2-yl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z,1R,2S,6S,7R,8R,9S,10S)-1-[(Z,2S)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxyundec-3-enoxy]-tri(propan-2-yl)silane?
The IUPAC name of [(Z,1R,2S,6S,7R,8R,9S,10S)-1-[(Z,2S)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxyundec-3-enoxy]-tri(propan-2-yl)silane (CID 11105007) is [(Z,1R,2S,6S,7R,8R,9S,10S)-1-[(Z,2S)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxyundec-3-enoxy]-tri(propan-2-yl)silane.
What is the SMILES notation for [(Z,1R,2S,6S,7R,8R,9S,10S)-1-[(Z,2S)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxyundec-3-enoxy]-tri(propan-2-yl)silane?
The canonical SMILES for [(Z,1R,2S,6S,7R,8R,9S,10S)-1-[(Z,2S)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxyundec-3-enoxy]-tri(propan-2-yl)silane is COCO[C@H]([C@@H](C)[C@H](O[Si](C(C)C)(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(C)C)[C@@H](C)/C=C\I)[C@@H](C)COCc1ccc(OC)cc1.
What is the InChIKey of [(Z,1R,2S,6S,7R,8R,9S,10S)-1-[(Z,2S)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxyundec-3-enoxy]-tri(propan-2-yl)silane?
The InChIKey is ATALAYDTXLMECN-YMEOKCTISA-N. The full InChI is InChI=1S/C48H89IO6Si2/c1-32(2)56(33(3)4,34(5)6)54-46(39(14)25-26-49)40(15)27-38(13)28-41(16)48(55-57(35(7)8,36(9)10)37(11)12)43(18)47(53-31-50-19)42(17)29-52-30-44-21-23-45(51-20)24-22-44/h21-27,32-37,39-43,46-48H,28-31H2,1-20H3/b26-25-,38-27-/t39-,40-,41-,42-,43+,46-,47-,48+/m0/s1.
What are the key properties of [(Z,1R,2S,6S,7R,8R,9S,10S)-1-[(Z,2S)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxyundec-3-enoxy]-tri(propan-2-yl)silane?
[(Z,1R,2S,6S,7R,8R,9S,10S)-1-[(Z,2S)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxyundec-3-enoxy]-tri(propan-2-yl)silane has a molecular weight of 945.31 g/mol, XLogP of 14.79, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,1R,2S,6S,7R,8R,9S,10S)-1-[(Z,2S)-4-iodobut-3-en-2-yl]-9-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-7-tri(propan-2-yl)silyloxyundec-3-enoxy]-tri(propan-2-yl)silane is sourced from PubChem (CID 11105007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).