[(2S)-2-[(2S,4S,5R,6S)-6-[(E,2R,3S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-dimethylhept-4-en-2-yl]-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate

C47H68O10Si — CID 10876568

IUPAC[(2S)-2-[(2S,4S,5R,6S)-6-[(E,2R,3S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-dimethylhept-4-en-2-yl]-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate
SMILESCOCO[C@@H](COC(=O)C(C)(C)C)[C@H]1O[C@@H](c2ccc(OC)c(OC)c2)O[C@@H]([C@H](C)[C@H](O)/C(C)=C/[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1C
InChIInChI=1S/C47H68O10Si/c1-31(28-55-58(47(8,9)10,36-20-16-14-17-21-36)37-22-18-15-19-23-37)26-32(2)41(48)33(3)42-34(4)43(40(54-30-50-11)29-53-45(49)46(5,6)7)57-44(56-42)35-24-25-38(51-12)39(27-35)52-13/h14-27,31,33-34,40-44,48H,28-30H2,1-13H3/b32-26+/t31-,33+,34+,40-,41+,42-,43-,44-/m0/s1
InChIKeyNXOKMGIJQNAROV-CSVOJJBDSA-N
MW821.14 g/mol
LogP7.86
Rot. Bonds18

About [(2S)-2-[(2S,4S,5R,6S)-6-[(E,2R,3S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-dimethylhept-4-en-2-yl]-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate

[(2S)-2-[(2S,4S,5R,6S)-6-[(E,2R,3S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-dimethylhept-4-en-2-yl]-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate (PubChem CID 10876568) has the molecular formula C47H68O10Si and a molecular weight of 821.14 g/mol. Its IUPAC name is [(2S)-2-[(2S,4S,5R,6S)-6-[(E,2R,3S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-dimethylhept-4-en-2-yl]-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[(2S,4S,5R,6S)-6-[(E,2R,3S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-dimethylhept-4-en-2-yl]-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate
PubChem CID10876568
Molecular FormulaC47H68O10Si
Molecular Weight821.14 g/mol
Exact Mass820.46
IUPAC Name[(2S)-2-[(2S,4S,5R,6S)-6-[(E,2R,3S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-dimethylhept-4-en-2-yl]-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate
SMILESCOCO[C@@H](COC(=O)C(C)(C)C)[C@H]1O[C@@H](c2ccc(OC)c(OC)c2)O[C@@H]([C@H](C)[C@H](O)/C(C)=C/[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1C
InChIInChI=1S/C47H68O10Si/c1-31(28-55-58(47(8,9)10,36-20-16-14-17-21-36)37-22-18-15-19-23-37)26-32(2)41(48)33(3)42-34(4)43(40(54-30-50-11)29-53-45(49)46(5,6)7)57-44(56-42)35-24-25-38(51-12)39(27-35)52-13/h14-27,31,33-34,40-44,48H,28-30H2,1-13H3/b32-26+/t31-,33+,34+,40-,41+,42-,43-,44-/m0/s1
InChIKeyNXOKMGIJQNAROV-CSVOJJBDSA-N
XLogP7.86
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.14
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

Analyze [(2S)-2-[(2S,4S,5R,6S)-6-[(E,2R,3S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-dimethylhept-4-en-2-yl]-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-[(2S,4S,5R,6R)-2-(3,4-dimethoxyphenyl)-5-methyl-6-[(2S)-1-oxopropan-2-yl]-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate
CID 11027273
[(2S,4R,5R)-4-[(E,2S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-4,6-dimethyl-3-oxohept-4-en-2-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]methyl 2,2-dimethylpropanoate
CID 10747924
(E,2R,4R,5S,8R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylnon-6-en-3-one
CID 11251170
(4S,5R)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(methoxymethoxy)ethyl]-4-(methoxymethoxy)oxolan-2-ol
CID 11071012
[(Z)-4-bromo-4-fluoro-2-methylbut-3-enoxy]-tert-butyl-diphenylsilane
CID 23237174
(E,2S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylhept-4-enoic acid
CID 16726667
(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-1-en-1-one
CID 87903767
(2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methoxyethoxymethoxy)butan-2-ol
CID 10789555
ethyl (2R,3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2,4-dimethylpentanoate
CID 11134524
tert-butyl-[(2S,3R,4R)-3-(methoxymethoxy)-2,4-dimethylhex-5-enoxy]-diphenylsilane
CID 132549370
tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate
CID 100990270
(2S,3S)-4-[tert-butyl(diphenyl)silyl]oxy-2,3-bis(methoxymethoxy)butan-1-ol
CID 72793343

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S,4S,5R,6S)-6-[(E,2R,3S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-dimethylhept-4-en-2-yl]-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-2-[(2S,4S,5R,6S)-6-[(E,2R,3S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-dimethylhept-4-en-2-yl]-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate (CID 10876568) is [(2S)-2-[(2S,4S,5R,6S)-6-[(E,2R,3S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-dimethylhept-4-en-2-yl]-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-2-[(2S,4S,5R,6S)-6-[(E,2R,3S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-dimethylhept-4-en-2-yl]-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-2-[(2S,4S,5R,6S)-6-[(E,2R,3S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-dimethylhept-4-en-2-yl]-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate is COCO[C@@H](COC(=O)C(C)(C)C)[C@H]1O[C@@H](c2ccc(OC)c(OC)c2)O[C@@H]([C@H](C)[C@H](O)/C(C)=C/[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1C.
What is the InChIKey of [(2S)-2-[(2S,4S,5R,6S)-6-[(E,2R,3S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-dimethylhept-4-en-2-yl]-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate?
The InChIKey is NXOKMGIJQNAROV-CSVOJJBDSA-N. The full InChI is InChI=1S/C47H68O10Si/c1-31(28-55-58(47(8,9)10,36-20-16-14-17-21-36)37-22-18-15-19-23-37)26-32(2)41(48)33(3)42-34(4)43(40(54-30-50-11)29-53-45(49)46(5,6)7)57-44(56-42)35-24-25-38(51-12)39(27-35)52-13/h14-27,31,33-34,40-44,48H,28-30H2,1-13H3/b32-26+/t31-,33+,34+,40-,41+,42-,43-,44-/m0/s1.
What are the key properties of [(2S)-2-[(2S,4S,5R,6S)-6-[(E,2R,3S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-dimethylhept-4-en-2-yl]-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate?
[(2S)-2-[(2S,4S,5R,6S)-6-[(E,2R,3S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-dimethylhept-4-en-2-yl]-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate has a molecular weight of 821.14 g/mol, XLogP of 7.86, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S,4S,5R,6S)-6-[(E,2R,3S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-dimethylhept-4-en-2-yl]-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-(methoxymethoxy)ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10876568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).