[(3R,4R,5R,6R)-4-[[(1R,3R,4S,6R,8R,10S,12S,13S)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-4-(methoxymethoxy)-1-methyl-12-[(1S)-1-phenylselanylethyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-yl]oxy]-5-methyl-5,6-bis(phenylmethoxy)oxan-3-yl]oxy-tri(propan-2-yl)silane

C59H88O12SeSi — CID 11446122

IUPAC[(3R,4R,5R,6R)-4-[[(1R,3R,4S,6R,8R,10S,12S,13S)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-4-(methoxymethoxy)-1-methyl-12-[(1S)-1-phenylselanylethyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-yl]oxy]-5-methyl-5,6-bis(phenylmethoxy)oxan-3-yl]oxy-tri(propan-2-yl)silane
SMILESCOCO[C@H]1C[C@@H](CC2COC(C)(C)OC2)O[C@@H]2C[C@@H]3O[C@H]([C@H](C)[Se]c4ccccc4)[C@@H](O[C@@H]4[C@H](O[Si](C(C)C)(C(C)C)C(C)C)CO[C@@H](OCc5ccccc5)[C@]4(C)OCc4ccccc4)CC[C@@]3(C)O[C@@H]12
InChIInChI=1S/C59H88O12SeSi/c1-39(2)73(40(3)4,41(5)6)71-51-37-62-56(61-33-43-22-16-13-17-23-43)59(11,66-34-44-24-18-14-19-25-44)55(51)68-48-28-29-58(10)52(69-53(48)42(7)72-47-26-20-15-21-27-47)32-50-54(70-58)49(63-38-60-12)31-46(67-50)30-45-35-64-57(8,9)65-36-45/h13-27,39-42,45-46,48-56H,28-38H2,1-12H3/t42-,46+,48-,49-,50+,51+,52-,53+,54-,55+,56+,58+,59+/m0/s1
InChIKeyZMJZAUKSBVDGMW-WFUROMBZSA-N
MW1096.39 g/mol
LogP10.72
Rot. Bonds21

About [(3R,4R,5R,6R)-4-[[(1R,3R,4S,6R,8R,10S,12S,13S)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-4-(methoxymethoxy)-1-methyl-12-[(1S)-1-phenylselanylethyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-yl]oxy]-5-methyl-5,6-bis(phenylmethoxy)oxan-3-yl]oxy-tri(propan-2-yl)silane

[(3R,4R,5R,6R)-4-[[(1R,3R,4S,6R,8R,10S,12S,13S)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-4-(methoxymethoxy)-1-methyl-12-[(1S)-1-phenylselanylethyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-yl]oxy]-5-methyl-5,6-bis(phenylmethoxy)oxan-3-yl]oxy-tri(propan-2-yl)silane (PubChem CID 11446122) has the molecular formula C59H88O12SeSi and a molecular weight of 1096.39 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-4-[[(1R,3R,4S,6R,8R,10S,12S,13S)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-4-(methoxymethoxy)-1-methyl-12-[(1S)-1-phenylselanylethyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-yl]oxy]-5-methyl-5,6-bis(phenylmethoxy)oxan-3-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(3R,4R,5R,6R)-4-[[(1R,3R,4S,6R,8R,10S,12S,13S)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-4-(methoxymethoxy)-1-methyl-12-[(1S)-1-phenylselanylethyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-yl]oxy]-5-methyl-5,6-bis(phenylmethoxy)oxan-3-yl]oxy-tri(propan-2-yl)silane
PubChem CID11446122
Molecular FormulaC59H88O12SeSi
Molecular Weight1096.39 g/mol
Exact Mass1096.52
IUPAC Name[(3R,4R,5R,6R)-4-[[(1R,3R,4S,6R,8R,10S,12S,13S)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-4-(methoxymethoxy)-1-methyl-12-[(1S)-1-phenylselanylethyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-yl]oxy]-5-methyl-5,6-bis(phenylmethoxy)oxan-3-yl]oxy-tri(propan-2-yl)silane
SMILESCOCO[C@H]1C[C@@H](CC2COC(C)(C)OC2)O[C@@H]2C[C@@H]3O[C@H]([C@H](C)[Se]c4ccccc4)[C@@H](O[C@@H]4[C@H](O[Si](C(C)C)(C(C)C)C(C)C)CO[C@@H](OCc5ccccc5)[C@]4(C)OCc4ccccc4)CC[C@@]3(C)O[C@@H]12
InChIInChI=1S/C59H88O12SeSi/c1-39(2)73(40(3)4,41(5)6)71-51-37-62-56(61-33-43-22-16-13-17-23-43)59(11,66-34-44-24-18-14-19-25-44)55(51)68-48-28-29-58(10)52(69-53(48)42(7)72-47-26-20-15-21-27-47)32-50-54(70-58)49(63-38-60-12)31-46(67-50)30-45-35-64-57(8,9)65-36-45/h13-27,39-42,45-46,48-56H,28-38H2,1-12H3/t42-,46+,48-,49-,50+,51+,52-,53+,54-,55+,56+,58+,59+/m0/s1
InChIKeyZMJZAUKSBVDGMW-WFUROMBZSA-N
XLogP10.72
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.39
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3R,4R,5R,6R)-4-[[(1R,3R,4S,6R,8R,10S,12S,13S)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-4-(methoxymethoxy)-1-methyl-12-[(1S)-1-phenylselanylethyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-yl]oxy]-5-methyl-5,6-bis(phenylmethoxy)oxan-3-yl]oxy-tri(propan-2-yl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-4-[[(1R,3R,4S,6R,8R,10S,12S,13S)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-4-(methoxymethoxy)-1-methyl-12-[(1S)-1-phenylselanylethyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-yl]oxy]-5-methyl-5,6-bis(phenylmethoxy)oxan-3-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(3R,4R,5R,6R)-4-[[(1R,3R,4S,6R,8R,10S,12S,13S)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-4-(methoxymethoxy)-1-methyl-12-[(1S)-1-phenylselanylethyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-yl]oxy]-5-methyl-5,6-bis(phenylmethoxy)oxan-3-yl]oxy-tri(propan-2-yl)silane (CID 11446122) is [(3R,4R,5R,6R)-4-[[(1R,3R,4S,6R,8R,10S,12S,13S)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-4-(methoxymethoxy)-1-methyl-12-[(1S)-1-phenylselanylethyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-yl]oxy]-5-methyl-5,6-bis(phenylmethoxy)oxan-3-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(3R,4R,5R,6R)-4-[[(1R,3R,4S,6R,8R,10S,12S,13S)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-4-(methoxymethoxy)-1-methyl-12-[(1S)-1-phenylselanylethyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-yl]oxy]-5-methyl-5,6-bis(phenylmethoxy)oxan-3-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(3R,4R,5R,6R)-4-[[(1R,3R,4S,6R,8R,10S,12S,13S)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-4-(methoxymethoxy)-1-methyl-12-[(1S)-1-phenylselanylethyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-yl]oxy]-5-methyl-5,6-bis(phenylmethoxy)oxan-3-yl]oxy-tri(propan-2-yl)silane is COCO[C@H]1C[C@@H](CC2COC(C)(C)OC2)O[C@@H]2C[C@@H]3O[C@H]([C@H](C)[Se]c4ccccc4)[C@@H](O[C@@H]4[C@H](O[Si](C(C)C)(C(C)C)C(C)C)CO[C@@H](OCc5ccccc5)[C@]4(C)OCc4ccccc4)CC[C@@]3(C)O[C@@H]12.
What is the InChIKey of [(3R,4R,5R,6R)-4-[[(1R,3R,4S,6R,8R,10S,12S,13S)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-4-(methoxymethoxy)-1-methyl-12-[(1S)-1-phenylselanylethyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-yl]oxy]-5-methyl-5,6-bis(phenylmethoxy)oxan-3-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is ZMJZAUKSBVDGMW-WFUROMBZSA-N. The full InChI is InChI=1S/C59H88O12SeSi/c1-39(2)73(40(3)4,41(5)6)71-51-37-62-56(61-33-43-22-16-13-17-23-43)59(11,66-34-44-24-18-14-19-25-44)55(51)68-48-28-29-58(10)52(69-53(48)42(7)72-47-26-20-15-21-27-47)32-50-54(70-58)49(63-38-60-12)31-46(67-50)30-45-35-64-57(8,9)65-36-45/h13-27,39-42,45-46,48-56H,28-38H2,1-12H3/t42-,46+,48-,49-,50+,51+,52-,53+,54-,55+,56+,58+,59+/m0/s1.
What are the key properties of [(3R,4R,5R,6R)-4-[[(1R,3R,4S,6R,8R,10S,12S,13S)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-4-(methoxymethoxy)-1-methyl-12-[(1S)-1-phenylselanylethyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-yl]oxy]-5-methyl-5,6-bis(phenylmethoxy)oxan-3-yl]oxy-tri(propan-2-yl)silane?
[(3R,4R,5R,6R)-4-[[(1R,3R,4S,6R,8R,10S,12S,13S)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-4-(methoxymethoxy)-1-methyl-12-[(1S)-1-phenylselanylethyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-yl]oxy]-5-methyl-5,6-bis(phenylmethoxy)oxan-3-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 1096.39 g/mol, XLogP of 10.72, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6R)-4-[[(1R,3R,4S,6R,8R,10S,12S,13S)-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-4-(methoxymethoxy)-1-methyl-12-[(1S)-1-phenylselanylethyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-yl]oxy]-5-methyl-5,6-bis(phenylmethoxy)oxan-3-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 11446122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).