methyl 3-[(1S,2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]propanoate

C38H64O5Si3 — CID 101235603

IUPACmethyl 3-[(1S,2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]propanoate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@H](O[Si](CC)(CC)CC)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1CCC(=O)OC
InChIInChI=1S/C38H64O5Si3/c1-11-44(12-2,13-3)42-35-29-36(43-45(14-4,15-5)16-6)34(33(35)27-28-37(39)40-10)30-41-46(38(7,8)9,31-23-19-17-20-24-31)32-25-21-18-22-26-32/h17-26,33-36H,11-16,27-30H2,1-10H3/t33-,34+,35-,36+/m0/s1
InChIKeyMISNTKSVSUYNEI-IHUVGRGJSA-N
MW685.18 g/mol
LogP8.93
Rot. Bonds18

About methyl 3-[(1S,2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]propanoate

methyl 3-[(1S,2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]propanoate (PubChem CID 101235603) has the molecular formula C38H64O5Si3 and a molecular weight of 685.18 g/mol. Its IUPAC name is methyl 3-[(1S,2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]propanoate
PubChem CID101235603
Molecular FormulaC38H64O5Si3
Molecular Weight685.18 g/mol
Exact Mass684.41
IUPAC Namemethyl 3-[(1S,2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]propanoate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@H](O[Si](CC)(CC)CC)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1CCC(=O)OC
InChIInChI=1S/C38H64O5Si3/c1-11-44(12-2,13-3)42-35-29-36(43-45(14-4,15-5)16-6)34(33(35)27-28-37(39)40-10)30-41-46(38(7,8)9,31-23-19-17-20-24-31)32-25-21-18-22-26-32/h17-26,33-36H,11-16,27-30H2,1-10H3/t33-,34+,35-,36+/m0/s1
InChIKeyMISNTKSVSUYNEI-IHUVGRGJSA-N
XLogP8.93
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.18
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]acetaldehyde
CID 11193027
methyl (4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentanoate
CID 11025490
methyl (E)-5-[tert-butyl(diphenyl)silyl]oxypent-4-enoate
CID 15527217
methyl (Z)-7-[(1S,2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-phenylcyclopentyl]hept-5-enoate
CID 67796464
[(1R,2S,3R,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate
CID 67797043
tert-butyl-diphenyl-[(2R,3R,5S,6R)-2,4,6-tris(methoxymethoxy)-3,5-bis(triethylsilyloxy)cyclohexyl]oxysilane
CID 46702416
[(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate
CID 101122663
methyl (E)-7-[tert-butyl(diphenyl)silyl]oxyhept-6-enoate
CID 101065949
2-[[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
CID 69058871
trans-methyl (2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxycyclopentane-1-carboxylate
CID 140825988
methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate
CID 11749095
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]propanoate?
The IUPAC name of methyl 3-[(1S,2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]propanoate (CID 101235603) is methyl 3-[(1S,2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]propanoate.
What is the SMILES notation for methyl 3-[(1S,2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]propanoate?
The canonical SMILES for methyl 3-[(1S,2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]propanoate is CC[Si](CC)(CC)O[C@H]1C[C@@H](O[Si](CC)(CC)CC)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1CCC(=O)OC.
What is the InChIKey of methyl 3-[(1S,2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]propanoate?
The InChIKey is MISNTKSVSUYNEI-IHUVGRGJSA-N. The full InChI is InChI=1S/C38H64O5Si3/c1-11-44(12-2,13-3)42-35-29-36(43-45(14-4,15-5)16-6)34(33(35)27-28-37(39)40-10)30-41-46(38(7,8)9,31-23-19-17-20-24-31)32-25-21-18-22-26-32/h17-26,33-36H,11-16,27-30H2,1-10H3/t33-,34+,35-,36+/m0/s1.
What are the key properties of methyl 3-[(1S,2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]propanoate?
methyl 3-[(1S,2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]propanoate has a molecular weight of 685.18 g/mol, XLogP of 8.93, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]propanoate is sourced from PubChem (CID 101235603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).