methyl 3-[3-[[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-chlorocyclopentyl]methyl]phenyl]propanoate

C40H65ClO4Si2 — CID 146027801

IUPACmethyl 3-[3-[[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-chlorocyclopentyl]methyl]phenyl]propanoate
SMILESCCCCCC(O[Si](C)(C)C(C)(C)C)c1ccc([C@@H]2C(Cc3cccc(CCC(=O)OC)c3)[C@H](Cl)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C40H65ClO4Si2/c1-13-14-15-19-35(44-46(9,10)39(2,3)4)31-21-23-32(24-22-31)38-33(34(41)28-36(38)45-47(11,12)40(5,6)7)27-30-18-16-17-29(26-30)20-25-37(42)43-8/h16-18,21-24,26,33-36,38H,13-15,19-20,25,27-28H2,1-12H3/t33?,34-,35?,36+,38-/m1/s1
InChIKeyBPRFYDZOYZLMIX-IGLXLDAYSA-N
MW701.58 g/mol
LogP11.78
Rot. Bonds15

About methyl 3-[3-[[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-chlorocyclopentyl]methyl]phenyl]propanoate

methyl 3-[3-[[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-chlorocyclopentyl]methyl]phenyl]propanoate (PubChem CID 146027801) has the molecular formula C40H65ClO4Si2 and a molecular weight of 701.58 g/mol. Its IUPAC name is methyl 3-[3-[[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-chlorocyclopentyl]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-chlorocyclopentyl]methyl]phenyl]propanoate
PubChem CID146027801
Molecular FormulaC40H65ClO4Si2
Molecular Weight701.58 g/mol
Exact Mass700.41
IUPAC Namemethyl 3-[3-[[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-chlorocyclopentyl]methyl]phenyl]propanoate
SMILESCCCCCC(O[Si](C)(C)C(C)(C)C)c1ccc([C@@H]2C(Cc3cccc(CCC(=O)OC)c3)[C@H](Cl)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C40H65ClO4Si2/c1-13-14-15-19-35(44-46(9,10)39(2,3)4)31-21-23-32(24-22-31)38-33(34(41)28-36(38)45-47(11,12)40(5,6)7)27-30-18-16-17-29(26-30)20-25-37(42)43-8/h16-18,21-24,26,33-36,38H,13-15,19-20,25,27-28H2,1-12H3/t33?,34-,35?,36+,38-/m1/s1
InChIKeyBPRFYDZOYZLMIX-IGLXLDAYSA-N
XLogP11.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.58
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-chlorocyclopentyl]methyl]phenyl]propanoate with MolForge

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Related Compounds

methyl (Z)-7-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-fluorocyclopentyl]hept-5-enoate
CID 146027800
methyl (Z)-7-[(1R,2S,3R,5S)-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate
CID 58260079
3-[3-[[(1R,3R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]methyl]phenyl]propanal
CID 89058938
methyl 7-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2-[4-(2-methyl-1-oxopropan-2-yl)phenyl]cyclopentyl]hept-5-enoate
CID 91222746
methyl 7-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2-[4-(2-methyl-1-oxopropan-2-yl)phenyl]cyclopentyl]hept-5-enoate
CID 90971812
(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-2-prop-2-enylcyclopentan-1-one
CID 146031623
[(1S,2S,4R)-2-[4-(1-acetyloxyhexyl)phenyl]-4-chloro-3-[(Z)-7-methoxy-7-oxohept-2-enyl]cyclopentyl] 4-nitrobenzoate;(Z)-7-[(2S,3S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-chlorocyclopentyl]hept-5-enoate;methyl (Z)-7-[(2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoate;methyl (Z)-7-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-chloro-2-(4-formylphenyl)cyclopentyl]hept-5-enoate
CID 158781325
methyl 7-[(1R,2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate
CID 68837167
1-(4-bromophenyl)hexoxy-tert-butyl-dimethylsilane;tert-butyl-[1-[4-[(2R,3R,5R)-3-chloro-5-methyl-2-prop-2-enylcyclopentyl]phenyl]hexoxy]-dimethylsilane;(1S,2R,4R)-3-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-4-methyl-2-prop-2-enylcyclopentan-1-ol;trans-(2R,4R)-3-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-4-methyl-2-prop-2-enylcyclopentan-1-one
CID 91196055
1-(4-bromophenyl)hexoxy-tert-butyl-dimethylsilane;tert-butyl-[1-[4-[(1S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-chloro-2-prop-2-enylcyclopentyl]phenyl]hexoxy]-dimethylsilane;(1S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-2-prop-2-enylcyclopentan-1-ol;(4R)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-one;cis-(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-2-prop-2-enylcyclopentan-1-one;ethyl 2-bromo-1,3-thiazole-5-carboxylate;ethyl 2-[3-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-chlorocyclopentyl]propyl]-1,3-thiazole-5-carboxylate
CID 159069164
methyl (Z)-7-[(2S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-oxopyrrolidin-2-yl]hept-5-enoate
CID 71154768
7-[2-[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 68953229

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-chlorocyclopentyl]methyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-chlorocyclopentyl]methyl]phenyl]propanoate (CID 146027801) is methyl 3-[3-[[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-chlorocyclopentyl]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-chlorocyclopentyl]methyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-chlorocyclopentyl]methyl]phenyl]propanoate is CCCCCC(O[Si](C)(C)C(C)(C)C)c1ccc([C@@H]2C(Cc3cccc(CCC(=O)OC)c3)[C@H](Cl)C[C@@H]2O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of methyl 3-[3-[[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-chlorocyclopentyl]methyl]phenyl]propanoate?
The InChIKey is BPRFYDZOYZLMIX-IGLXLDAYSA-N. The full InChI is InChI=1S/C40H65ClO4Si2/c1-13-14-15-19-35(44-46(9,10)39(2,3)4)31-21-23-32(24-22-31)38-33(34(41)28-36(38)45-47(11,12)40(5,6)7)27-30-18-16-17-29(26-30)20-25-37(42)43-8/h16-18,21-24,26,33-36,38H,13-15,19-20,25,27-28H2,1-12H3/t33?,34-,35?,36+,38-/m1/s1.
What are the key properties of methyl 3-[3-[[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-chlorocyclopentyl]methyl]phenyl]propanoate?
methyl 3-[3-[[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-chlorocyclopentyl]methyl]phenyl]propanoate has a molecular weight of 701.58 g/mol, XLogP of 11.78, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-chlorocyclopentyl]methyl]phenyl]propanoate is sourced from PubChem (CID 146027801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).