methyl (5R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(Z)-3-(2-heptyl-1,3-dioxolan-2-yl)prop-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carboxylate

C39H58O7Si — CID 134971620

IUPACmethyl (5R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(Z)-3-(2-heptyl-1,3-dioxolan-2-yl)prop-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carboxylate
SMILESCCCCCCCC1(C/C=C\[C@@H]2COC(C)(C)OC2(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)OC)OCCO1
InChIInChI=1S/C39H58O7Si/c1-8-9-10-11-18-25-38(42-29-30-43-38)26-19-20-32-31-44-37(5,6)46-39(32,35(40)41-7)27-28-45-47(36(2,3)4,33-21-14-12-15-22-33)34-23-16-13-17-24-34/h12-17,19-24,32H,8-11,18,25-31H2,1-7H3/b20-19-/t32-,39?/m1/s1
InChIKeyQVEIIJMKVBOELS-JPPCVELVSA-N
MW666.97 g/mol
LogP7.31
Rot. Bonds16

About methyl (5R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(Z)-3-(2-heptyl-1,3-dioxolan-2-yl)prop-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carboxylate

methyl (5R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(Z)-3-(2-heptyl-1,3-dioxolan-2-yl)prop-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carboxylate (PubChem CID 134971620) has the molecular formula C39H58O7Si and a molecular weight of 666.97 g/mol. Its IUPAC name is methyl (5R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(Z)-3-(2-heptyl-1,3-dioxolan-2-yl)prop-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(Z)-3-(2-heptyl-1,3-dioxolan-2-yl)prop-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carboxylate
PubChem CID134971620
Molecular FormulaC39H58O7Si
Molecular Weight666.97 g/mol
Exact Mass666.40
IUPAC Namemethyl (5R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(Z)-3-(2-heptyl-1,3-dioxolan-2-yl)prop-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carboxylate
SMILESCCCCCCCC1(C/C=C\[C@@H]2COC(C)(C)OC2(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)OC)OCCO1
InChIInChI=1S/C39H58O7Si/c1-8-9-10-11-18-25-38(42-29-30-43-38)26-19-20-32-31-44-37(5,6)46-39(32,35(40)41-7)27-28-45-47(36(2,3)4,33-21-14-12-15-22-33)34-23-16-13-17-24-34/h12-17,19-24,32H,8-11,18,25-31H2,1-7H3/b20-19-/t32-,39?/m1/s1
InChIKeyQVEIIJMKVBOELS-JPPCVELVSA-N
XLogP7.31
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.97
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3R)-1-[tert-butyl(diphenyl)silyl]oxy-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexan-3-yl] hex-5-enoate
CID 11541653
(2R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1,4-dioxaspiro[4.5]decan-3-one
CID 164670831
tert-butyl 2-[[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]methoxy]-2-methylpropanoate
CID 57682954
Tert-butyl 2-[[3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]methoxy]-2-methylpropanoate
CID 58934210
[(3R,4S,5R)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethyl-4-methyloxolan-3-yl] acetate
CID 59509628
(E,2S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enoic acid
CID 59850489
tert-butyl 2-[[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]methoxy]-2-methylpropanoate
CID 69060280
(2S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-enoic acid
CID 90795667
[(2R,3R,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl hexadecyl carbonate
CID 169299237
[(2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-4-methyl-5-oxooxolan-3-yl] hexadecyl carbonate
CID 169299276
tert-butyl-[[(2S,6R)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-prop-2-enyloxan-2-yl]methoxy]-diphenylsilane
CID 177248761
ethyl 2-[(6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]acetate
CID 177758051

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(Z)-3-(2-heptyl-1,3-dioxolan-2-yl)prop-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carboxylate?
The IUPAC name of methyl (5R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(Z)-3-(2-heptyl-1,3-dioxolan-2-yl)prop-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carboxylate (CID 134971620) is methyl (5R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(Z)-3-(2-heptyl-1,3-dioxolan-2-yl)prop-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carboxylate.
What is the SMILES notation for methyl (5R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(Z)-3-(2-heptyl-1,3-dioxolan-2-yl)prop-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carboxylate?
The canonical SMILES for methyl (5R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(Z)-3-(2-heptyl-1,3-dioxolan-2-yl)prop-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carboxylate is CCCCCCCC1(C/C=C\[C@@H]2COC(C)(C)OC2(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)OC)OCCO1.
What is the InChIKey of methyl (5R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(Z)-3-(2-heptyl-1,3-dioxolan-2-yl)prop-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carboxylate?
The InChIKey is QVEIIJMKVBOELS-JPPCVELVSA-N. The full InChI is InChI=1S/C39H58O7Si/c1-8-9-10-11-18-25-38(42-29-30-43-38)26-19-20-32-31-44-37(5,6)46-39(32,35(40)41-7)27-28-45-47(36(2,3)4,33-21-14-12-15-22-33)34-23-16-13-17-24-34/h12-17,19-24,32H,8-11,18,25-31H2,1-7H3/b20-19-/t32-,39?/m1/s1.
What are the key properties of methyl (5R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(Z)-3-(2-heptyl-1,3-dioxolan-2-yl)prop-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carboxylate?
methyl (5R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(Z)-3-(2-heptyl-1,3-dioxolan-2-yl)prop-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carboxylate has a molecular weight of 666.97 g/mol, XLogP of 7.31, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(Z)-3-(2-heptyl-1,3-dioxolan-2-yl)prop-1-enyl]-2,2-dimethyl-1,3-dioxane-4-carboxylate is sourced from PubChem (CID 134971620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).