[(E,2S,3S,4R,5R,9R,11S)-1-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-3,5,9,11-tetramethyl-12-oxo-4-tri(propan-2-yl)silyloxydodec-6-en-2-yl] benzoate

C50H88O7Si2 — CID 135712831

IUPAC[(E,2S,3S,4R,5R,9R,11S)-1-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-3,5,9,11-tetramethyl-12-oxo-4-tri(propan-2-yl)silyloxydodec-6-en-2-yl] benzoate
SMILESCC(C)[Si](O[C@@H]([C@@H](C)[C@H](C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O[Si](C)(C)C(C)(C)C)O2)O1)OC(=O)c1ccccc1)[C@H](C)/C=C/C[C@@H](C)C[C@H](C)C=O)(C(C)C)C(C)C
InChIInChI=1S/C50H88O7Si2/c1-34(2)59(35(3)4,36(5)6)57-46(39(9)24-22-23-37(7)31-38(8)33-51)40(10)44(53-47(52)42-25-20-19-21-26-42)32-43-27-29-50(16,54-43)45-28-30-49(15,55-45)41(11)56-58(17,18)48(12,13)14/h19-22,24-26,33-41,43-46H,23,27-32H2,1-18H3/b24-22+/t37-,38+,39-,40+,41-,43+,44+,45-,46-,49+,50+/m1/s1
InChIKeyJXLFYVPAMMIWGM-MSLVTTNVSA-N
MW857.42 g/mol
LogP13.53
Rot. Bonds22

About [(E,2S,3S,4R,5R,9R,11S)-1-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-3,5,9,11-tetramethyl-12-oxo-4-tri(propan-2-yl)silyloxydodec-6-en-2-yl] benzoate

[(E,2S,3S,4R,5R,9R,11S)-1-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-3,5,9,11-tetramethyl-12-oxo-4-tri(propan-2-yl)silyloxydodec-6-en-2-yl] benzoate (PubChem CID 135712831) has the molecular formula C50H88O7Si2 and a molecular weight of 857.42 g/mol. Its IUPAC name is [(E,2S,3S,4R,5R,9R,11S)-1-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-3,5,9,11-tetramethyl-12-oxo-4-tri(propan-2-yl)silyloxydodec-6-en-2-yl] benzoate.

Molecular Properties

Compound Name[(E,2S,3S,4R,5R,9R,11S)-1-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-3,5,9,11-tetramethyl-12-oxo-4-tri(propan-2-yl)silyloxydodec-6-en-2-yl] benzoate
PubChem CID135712831
Molecular FormulaC50H88O7Si2
Molecular Weight857.42 g/mol
Exact Mass856.61
IUPAC Name[(E,2S,3S,4R,5R,9R,11S)-1-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-3,5,9,11-tetramethyl-12-oxo-4-tri(propan-2-yl)silyloxydodec-6-en-2-yl] benzoate
SMILESCC(C)[Si](O[C@@H]([C@@H](C)[C@H](C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O[Si](C)(C)C(C)(C)C)O2)O1)OC(=O)c1ccccc1)[C@H](C)/C=C/C[C@@H](C)C[C@H](C)C=O)(C(C)C)C(C)C
InChIInChI=1S/C50H88O7Si2/c1-34(2)59(35(3)4,36(5)6)57-46(39(9)24-22-23-37(7)31-38(8)33-51)40(10)44(53-47(52)42-25-20-19-21-26-42)32-43-27-29-50(16,54-43)45-28-30-49(15,55-45)41(11)56-58(17,18)48(12,13)14/h19-22,24-26,33-41,43-46H,23,27-32H2,1-18H3/b24-22+/t37-,38+,39-,40+,41-,43+,44+,45-,46-,49+,50+/m1/s1
InChIKeyJXLFYVPAMMIWGM-MSLVTTNVSA-N
XLogP13.53
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.42
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E,2S,3S,4R,5R,9R,11S)-1-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-3,5,9,11-tetramethyl-12-oxo-4-tri(propan-2-yl)silyloxydodec-6-en-2-yl] benzoate with MolForge

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Related Compounds

(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
CID 52920664
[(4S,5S,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methyl-7-oxohept-1-en-4-yl] benzoate
CID 53495958
[(1R,3aR,4S,7aR)-1-[(E,2R,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 59142183
[(Z,2R,3S,4R,5S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-1,2-bis(trimethylsilyloxy)oct-6-en-3-yl] benzoate
CID 101079538
[(2R,3S,4E,6E,8E,10E)-3-[tert-butyl(dimethyl)silyl]oxy-12-oxododeca-4,6,8,10-tetraen-2-yl] benzoate
CID 11059015
tert-butyl-[(2R,3S,4S)-6-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4-dimethyl-3-phenylmethoxyhex-5-ynoxy]-diphenylsilane
CID 138975876
[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate
CID 59466685
[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate
CID 91461022
[(2R,3S)-3-[(2R,3S)-3-methyloxiran-2-yl]-1-tri(propan-2-yl)silyloxybutan-2-yl] benzoate
CID 101178489
[(2S)-4-(benzenesulfonyl)-2-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]butan-2-yl]oxy-trimethylsilane
CID 11307070
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037
[(1S)-1-[(1S,3aR,4R,5S,7S,7aR)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,4S,6S)-4,6-dimethyl-7-oxohept-1-enyl]-7-methyl-6-methylidene-3-oxo-1,2,4,5,7,7a-hexahydroisoindol-3a-yl]-2-oxoethyl] acetate
CID 10886680

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3S,4R,5R,9R,11S)-1-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-3,5,9,11-tetramethyl-12-oxo-4-tri(propan-2-yl)silyloxydodec-6-en-2-yl] benzoate?
The IUPAC name of [(E,2S,3S,4R,5R,9R,11S)-1-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-3,5,9,11-tetramethyl-12-oxo-4-tri(propan-2-yl)silyloxydodec-6-en-2-yl] benzoate (CID 135712831) is [(E,2S,3S,4R,5R,9R,11S)-1-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-3,5,9,11-tetramethyl-12-oxo-4-tri(propan-2-yl)silyloxydodec-6-en-2-yl] benzoate.
What is the SMILES notation for [(E,2S,3S,4R,5R,9R,11S)-1-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-3,5,9,11-tetramethyl-12-oxo-4-tri(propan-2-yl)silyloxydodec-6-en-2-yl] benzoate?
The canonical SMILES for [(E,2S,3S,4R,5R,9R,11S)-1-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-3,5,9,11-tetramethyl-12-oxo-4-tri(propan-2-yl)silyloxydodec-6-en-2-yl] benzoate is CC(C)[Si](O[C@@H]([C@@H](C)[C@H](C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O[Si](C)(C)C(C)(C)C)O2)O1)OC(=O)c1ccccc1)[C@H](C)/C=C/C[C@@H](C)C[C@H](C)C=O)(C(C)C)C(C)C.
What is the InChIKey of [(E,2S,3S,4R,5R,9R,11S)-1-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-3,5,9,11-tetramethyl-12-oxo-4-tri(propan-2-yl)silyloxydodec-6-en-2-yl] benzoate?
The InChIKey is JXLFYVPAMMIWGM-MSLVTTNVSA-N. The full InChI is InChI=1S/C50H88O7Si2/c1-34(2)59(35(3)4,36(5)6)57-46(39(9)24-22-23-37(7)31-38(8)33-51)40(10)44(53-47(52)42-25-20-19-21-26-42)32-43-27-29-50(16,54-43)45-28-30-49(15,55-45)41(11)56-58(17,18)48(12,13)14/h19-22,24-26,33-41,43-46H,23,27-32H2,1-18H3/b24-22+/t37-,38+,39-,40+,41-,43+,44+,45-,46-,49+,50+/m1/s1.
What are the key properties of [(E,2S,3S,4R,5R,9R,11S)-1-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-3,5,9,11-tetramethyl-12-oxo-4-tri(propan-2-yl)silyloxydodec-6-en-2-yl] benzoate?
[(E,2S,3S,4R,5R,9R,11S)-1-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-3,5,9,11-tetramethyl-12-oxo-4-tri(propan-2-yl)silyloxydodec-6-en-2-yl] benzoate has a molecular weight of 857.42 g/mol, XLogP of 13.53, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3S,4R,5R,9R,11S)-1-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-3,5,9,11-tetramethyl-12-oxo-4-tri(propan-2-yl)silyloxydodec-6-en-2-yl] benzoate is sourced from PubChem (CID 135712831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).