[(1R,2S,3S)-2-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-5-methyl-2-oxoheptyl]-3-[tert-butyl(diphenyl)silyl]oxy-3-methylcyclopentyl]methyl benzoate

C52H72O7Si2 — CID 102188341

IUPAC[(1R,2S,3S)-2-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-5-methyl-2-oxoheptyl]-3-[tert-butyl(diphenyl)silyl]oxy-3-methylcyclopentyl]methyl benzoate
SMILESCOc1ccc(CO[C@H](C[C@H](C)CCO[Si](C)(C)C(C)(C)C)C(=O)C[C@H]2[C@H](COC(=O)c3ccccc3)CC[C@]2(C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C52H72O7Si2/c1-39(32-34-58-60(10,11)50(2,3)4)35-48(56-37-40-27-29-43(55-9)30-28-40)47(53)36-46-42(38-57-49(54)41-21-15-12-16-22-41)31-33-52(46,8)59-61(51(5,6)7,44-23-17-13-18-24-44)45-25-19-14-20-26-45/h12-30,39,42,46,48H,31-38H2,1-11H3/t39-,42+,46+,48-,52+/m1/s1
InChIKeyGLURHFBWLTYZLZ-JYUCOHTOSA-N
MW865.31 g/mol
LogP11.20
Rot. Bonds20

About [(1R,2S,3S)-2-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-5-methyl-2-oxoheptyl]-3-[tert-butyl(diphenyl)silyl]oxy-3-methylcyclopentyl]methyl benzoate

[(1R,2S,3S)-2-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-5-methyl-2-oxoheptyl]-3-[tert-butyl(diphenyl)silyl]oxy-3-methylcyclopentyl]methyl benzoate (PubChem CID 102188341) has the molecular formula C52H72O7Si2 and a molecular weight of 865.31 g/mol. Its IUPAC name is [(1R,2S,3S)-2-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-5-methyl-2-oxoheptyl]-3-[tert-butyl(diphenyl)silyl]oxy-3-methylcyclopentyl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2S,3S)-2-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-5-methyl-2-oxoheptyl]-3-[tert-butyl(diphenyl)silyl]oxy-3-methylcyclopentyl]methyl benzoate
PubChem CID102188341
Molecular FormulaC52H72O7Si2
Molecular Weight865.31 g/mol
Exact Mass864.48
IUPAC Name[(1R,2S,3S)-2-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-5-methyl-2-oxoheptyl]-3-[tert-butyl(diphenyl)silyl]oxy-3-methylcyclopentyl]methyl benzoate
SMILESCOc1ccc(CO[C@H](C[C@H](C)CCO[Si](C)(C)C(C)(C)C)C(=O)C[C@H]2[C@H](COC(=O)c3ccccc3)CC[C@]2(C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C52H72O7Si2/c1-39(32-34-58-60(10,11)50(2,3)4)35-48(56-37-40-27-29-43(55-9)30-28-40)47(53)36-46-42(38-57-49(54)41-21-15-12-16-22-41)31-33-52(46,8)59-61(51(5,6)7,44-23-17-13-18-24-44)45-25-19-14-20-26-45/h12-30,39,42,46,48H,31-38H2,1-11H3/t39-,42+,46+,48-,52+/m1/s1
InChIKeyGLURHFBWLTYZLZ-JYUCOHTOSA-N
XLogP11.20
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.31
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S)-2-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-5-methyl-2-oxoheptyl]-3-[tert-butyl(diphenyl)silyl]oxy-3-methylcyclopentyl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S)-2-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-5-methyl-2-oxoheptyl]-3-[tert-butyl(diphenyl)silyl]oxy-3-methylcyclopentyl]methyl benzoate?
The IUPAC name of [(1R,2S,3S)-2-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-5-methyl-2-oxoheptyl]-3-[tert-butyl(diphenyl)silyl]oxy-3-methylcyclopentyl]methyl benzoate (CID 102188341) is [(1R,2S,3S)-2-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-5-methyl-2-oxoheptyl]-3-[tert-butyl(diphenyl)silyl]oxy-3-methylcyclopentyl]methyl benzoate.
What is the SMILES notation for [(1R,2S,3S)-2-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-5-methyl-2-oxoheptyl]-3-[tert-butyl(diphenyl)silyl]oxy-3-methylcyclopentyl]methyl benzoate?
The canonical SMILES for [(1R,2S,3S)-2-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-5-methyl-2-oxoheptyl]-3-[tert-butyl(diphenyl)silyl]oxy-3-methylcyclopentyl]methyl benzoate is COc1ccc(CO[C@H](C[C@H](C)CCO[Si](C)(C)C(C)(C)C)C(=O)C[C@H]2[C@H](COC(=O)c3ccccc3)CC[C@]2(C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of [(1R,2S,3S)-2-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-5-methyl-2-oxoheptyl]-3-[tert-butyl(diphenyl)silyl]oxy-3-methylcyclopentyl]methyl benzoate?
The InChIKey is GLURHFBWLTYZLZ-JYUCOHTOSA-N. The full InChI is InChI=1S/C52H72O7Si2/c1-39(32-34-58-60(10,11)50(2,3)4)35-48(56-37-40-27-29-43(55-9)30-28-40)47(53)36-46-42(38-57-49(54)41-21-15-12-16-22-41)31-33-52(46,8)59-61(51(5,6)7,44-23-17-13-18-24-44)45-25-19-14-20-26-45/h12-30,39,42,46,48H,31-38H2,1-11H3/t39-,42+,46+,48-,52+/m1/s1.
What are the key properties of [(1R,2S,3S)-2-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-5-methyl-2-oxoheptyl]-3-[tert-butyl(diphenyl)silyl]oxy-3-methylcyclopentyl]methyl benzoate?
[(1R,2S,3S)-2-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-5-methyl-2-oxoheptyl]-3-[tert-butyl(diphenyl)silyl]oxy-3-methylcyclopentyl]methyl benzoate has a molecular weight of 865.31 g/mol, XLogP of 11.20, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S)-2-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-5-methyl-2-oxoheptyl]-3-[tert-butyl(diphenyl)silyl]oxy-3-methylcyclopentyl]methyl benzoate is sourced from PubChem (CID 102188341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).