[(1R,2S,3S,4S)-1-[(2S,4E)-4-[(2S,3S,4S)-2,4-dimethyl-3-tri(propan-2-yl)silyloxycyclopentylidene]pentan-2-yl]-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentoxy]-tri(propan-2-yl)silane

C47H88O6Si2 — CID 15970715

IUPAC[(1R,2S,3S,4S)-1-[(2S,4E)-4-[(2S,3S,4S)-2,4-dimethyl-3-tri(propan-2-yl)silyloxycyclopentylidene]pentan-2-yl]-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentoxy]-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)=C1\C[C@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1C)[C@@H](C)COCc1ccc(OC)cc1
InChIInChI=1S/C47H88O6Si2/c1-30(2)54(31(3)4,32(5)6)52-46-38(15)26-44(40(46)17)36(13)25-37(14)47(53-55(33(7)8,34(9)10)35(11)12)41(18)45(51-29-48-19)39(16)27-50-28-42-21-23-43(49-20)24-22-42/h21-24,30-35,37-41,45-47H,25-29H2,1-20H3/b44-36+/t37-,38-,39-,40-,41-,45-,46-,47+/m0/s1
InChIKeyCYXDLFWDLHVQJI-HZBUISPZSA-N
MW805.39 g/mol
LogP13.61
Rot. Bonds24

About [(1R,2S,3S,4S)-1-[(2S,4E)-4-[(2S,3S,4S)-2,4-dimethyl-3-tri(propan-2-yl)silyloxycyclopentylidene]pentan-2-yl]-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentoxy]-tri(propan-2-yl)silane

[(1R,2S,3S,4S)-1-[(2S,4E)-4-[(2S,3S,4S)-2,4-dimethyl-3-tri(propan-2-yl)silyloxycyclopentylidene]pentan-2-yl]-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentoxy]-tri(propan-2-yl)silane (PubChem CID 15970715) has the molecular formula C47H88O6Si2 and a molecular weight of 805.39 g/mol. Its IUPAC name is [(1R,2S,3S,4S)-1-[(2S,4E)-4-[(2S,3S,4S)-2,4-dimethyl-3-tri(propan-2-yl)silyloxycyclopentylidene]pentan-2-yl]-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentoxy]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(1R,2S,3S,4S)-1-[(2S,4E)-4-[(2S,3S,4S)-2,4-dimethyl-3-tri(propan-2-yl)silyloxycyclopentylidene]pentan-2-yl]-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentoxy]-tri(propan-2-yl)silane
PubChem CID15970715
Molecular FormulaC47H88O6Si2
Molecular Weight805.39 g/mol
Exact Mass804.61
IUPAC Name[(1R,2S,3S,4S)-1-[(2S,4E)-4-[(2S,3S,4S)-2,4-dimethyl-3-tri(propan-2-yl)silyloxycyclopentylidene]pentan-2-yl]-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentoxy]-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)=C1\C[C@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1C)[C@@H](C)COCc1ccc(OC)cc1
InChIInChI=1S/C47H88O6Si2/c1-30(2)54(31(3)4,32(5)6)52-46-38(15)26-44(40(46)17)36(13)25-37(14)47(53-55(33(7)8,34(9)10)35(11)12)41(18)45(51-29-48-19)39(16)27-50-28-42-21-23-43(49-20)24-22-42/h21-24,30-35,37-41,45-47H,25-29H2,1-20H3/b44-36+/t37-,38-,39-,40-,41-,45-,46-,47+/m0/s1
InChIKeyCYXDLFWDLHVQJI-HZBUISPZSA-N
XLogP13.61
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.39
LogP ≤ 513.61
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(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
(Z,2S,3S,4R,6S,10S,11R,12S)-3-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethyl-13-phenylmethoxy-11-tri(propan-2-yl)silyloxytridec-8-en-5-one
CID 10897976
(2S,3R,4S)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2-methylpentane-1,4-diol
CID 11695341
(E,2R,3R,6S,7S,8R,9S,10S)-11-(methoxymethoxy)-7-[(4-methoxyphenyl)methoxy]-2,6,8,10-tetramethyl-9-phenylmethoxy-1-tri(propan-2-yl)silyloxyundec-4-en-3-ol
CID 53494607
(2R,5R)-5-(methoxymethoxy)-6-[(4-methoxyphenyl)methoxy]hexan-2-ol
CID 135011021
(2R,4S,5R)-4-[(1E,3E,5S,6S,7R)-6-[(4-methoxyphenyl)methoxy]-3,5,7-trimethyl-8-phenylmethoxyocta-1,3-dienyl]-5-methyl-2-phenyl-1,3-dioxane
CID 101373124
tert-butyl (3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanoate
CID 11278776
1-(2,4-dimethylpent-4-enoxymethyl)-4-methoxybenzene
CID 78130053
(2R,3R,4R,5R,7R,8S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethyl-1-phenylmethoxyundecane-5,7-diol
CID 10865040
6-[(1Z,3S,4S,5S,6Z,9S,10R,11R,12S,13S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one
CID 23583969
ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate
CID 10906647
(3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol
CID 10747636

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S)-1-[(2S,4E)-4-[(2S,3S,4S)-2,4-dimethyl-3-tri(propan-2-yl)silyloxycyclopentylidene]pentan-2-yl]-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentoxy]-tri(propan-2-yl)silane?
The IUPAC name of [(1R,2S,3S,4S)-1-[(2S,4E)-4-[(2S,3S,4S)-2,4-dimethyl-3-tri(propan-2-yl)silyloxycyclopentylidene]pentan-2-yl]-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentoxy]-tri(propan-2-yl)silane (CID 15970715) is [(1R,2S,3S,4S)-1-[(2S,4E)-4-[(2S,3S,4S)-2,4-dimethyl-3-tri(propan-2-yl)silyloxycyclopentylidene]pentan-2-yl]-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentoxy]-tri(propan-2-yl)silane.
What is the SMILES notation for [(1R,2S,3S,4S)-1-[(2S,4E)-4-[(2S,3S,4S)-2,4-dimethyl-3-tri(propan-2-yl)silyloxycyclopentylidene]pentan-2-yl]-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentoxy]-tri(propan-2-yl)silane?
The canonical SMILES for [(1R,2S,3S,4S)-1-[(2S,4E)-4-[(2S,3S,4S)-2,4-dimethyl-3-tri(propan-2-yl)silyloxycyclopentylidene]pentan-2-yl]-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentoxy]-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)=C1\C[C@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1C)[C@@H](C)COCc1ccc(OC)cc1.
What is the InChIKey of [(1R,2S,3S,4S)-1-[(2S,4E)-4-[(2S,3S,4S)-2,4-dimethyl-3-tri(propan-2-yl)silyloxycyclopentylidene]pentan-2-yl]-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentoxy]-tri(propan-2-yl)silane?
The InChIKey is CYXDLFWDLHVQJI-HZBUISPZSA-N. The full InChI is InChI=1S/C47H88O6Si2/c1-30(2)54(31(3)4,32(5)6)52-46-38(15)26-44(40(46)17)36(13)25-37(14)47(53-55(33(7)8,34(9)10)35(11)12)41(18)45(51-29-48-19)39(16)27-50-28-42-21-23-43(49-20)24-22-42/h21-24,30-35,37-41,45-47H,25-29H2,1-20H3/b44-36+/t37-,38-,39-,40-,41-,45-,46-,47+/m0/s1.
What are the key properties of [(1R,2S,3S,4S)-1-[(2S,4E)-4-[(2S,3S,4S)-2,4-dimethyl-3-tri(propan-2-yl)silyloxycyclopentylidene]pentan-2-yl]-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentoxy]-tri(propan-2-yl)silane?
[(1R,2S,3S,4S)-1-[(2S,4E)-4-[(2S,3S,4S)-2,4-dimethyl-3-tri(propan-2-yl)silyloxycyclopentylidene]pentan-2-yl]-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentoxy]-tri(propan-2-yl)silane has a molecular weight of 805.39 g/mol, XLogP of 13.61, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4S)-1-[(2S,4E)-4-[(2S,3S,4S)-2,4-dimethyl-3-tri(propan-2-yl)silyloxycyclopentylidene]pentan-2-yl]-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentoxy]-tri(propan-2-yl)silane is sourced from PubChem (CID 15970715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).