trans-dimethyl (3R,5S)-5-[[tert-butyl(diphenyl)silyl]methyl]-3-methoxy-2,2-dimethylcyclopentane-1,1-dicarboxylate

C29H40O5Si — CID 10529296

IUPACtrans-dimethyl (3R,5S)-5-[[tert-butyl(diphenyl)silyl]methyl]-3-methoxy-2,2-dimethylcyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](C[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](OC)C1(C)C
InChIInChI=1S/C29H40O5Si/c1-27(2,3)35(22-15-11-9-12-16-22,23-17-13-10-14-18-23)20-21-19-24(32-6)28(4,5)29(21,25(30)33-7)26(31)34-8/h9-18,21,24H,19-20H2,1-8H3/t21-,24-/m1/s1
InChIKeyZQZJHZGWTGNMNE-ZJSXRUAMSA-N
MW496.72 g/mol
LogP4.44
Rot. Bonds7

About trans-dimethyl (3R,5S)-5-[[tert-butyl(diphenyl)silyl]methyl]-3-methoxy-2,2-dimethylcyclopentane-1,1-dicarboxylate

trans-dimethyl (3R,5S)-5-[[tert-butyl(diphenyl)silyl]methyl]-3-methoxy-2,2-dimethylcyclopentane-1,1-dicarboxylate (PubChem CID 10529296) has the molecular formula C29H40O5Si and a molecular weight of 496.72 g/mol. Its IUPAC name is trans-dimethyl (3R,5S)-5-[[tert-butyl(diphenyl)silyl]methyl]-3-methoxy-2,2-dimethylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (3R,5S)-5-[[tert-butyl(diphenyl)silyl]methyl]-3-methoxy-2,2-dimethylcyclopentane-1,1-dicarboxylate
PubChem CID10529296
Molecular FormulaC29H40O5Si
Molecular Weight496.72 g/mol
Exact Mass496.26
IUPAC Nametrans-dimethyl (3R,5S)-5-[[tert-butyl(diphenyl)silyl]methyl]-3-methoxy-2,2-dimethylcyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H](C[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](OC)C1(C)C
InChIInChI=1S/C29H40O5Si/c1-27(2,3)35(22-15-11-9-12-16-22,23-17-13-10-14-18-23)20-21-19-24(32-6)28(4,5)29(21,25(30)33-7)26(31)34-8/h9-18,21,24H,19-20H2,1-8H3/t21-,24-/m1/s1
InChIKeyZQZJHZGWTGNMNE-ZJSXRUAMSA-N
XLogP4.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.72
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (3R,5S)-5-[[tert-butyl(diphenyl)silyl]methyl]-3-methoxy-2,2-dimethylcyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (3R,5S)-5-[[tert-butyl(diphenyl)silyl]methyl]-3-methoxy-2,2-dimethylcyclopentane-1,1-dicarboxylate (CID 10529296) is trans-dimethyl (3R,5S)-5-[[tert-butyl(diphenyl)silyl]methyl]-3-methoxy-2,2-dimethylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (3R,5S)-5-[[tert-butyl(diphenyl)silyl]methyl]-3-methoxy-2,2-dimethylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (3R,5S)-5-[[tert-butyl(diphenyl)silyl]methyl]-3-methoxy-2,2-dimethylcyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H](C[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](OC)C1(C)C.
What is the InChIKey of trans-dimethyl (3R,5S)-5-[[tert-butyl(diphenyl)silyl]methyl]-3-methoxy-2,2-dimethylcyclopentane-1,1-dicarboxylate?
The InChIKey is ZQZJHZGWTGNMNE-ZJSXRUAMSA-N. The full InChI is InChI=1S/C29H40O5Si/c1-27(2,3)35(22-15-11-9-12-16-22,23-17-13-10-14-18-23)20-21-19-24(32-6)28(4,5)29(21,25(30)33-7)26(31)34-8/h9-18,21,24H,19-20H2,1-8H3/t21-,24-/m1/s1.
What are the key properties of trans-dimethyl (3R,5S)-5-[[tert-butyl(diphenyl)silyl]methyl]-3-methoxy-2,2-dimethylcyclopentane-1,1-dicarboxylate?
trans-dimethyl (3R,5S)-5-[[tert-butyl(diphenyl)silyl]methyl]-3-methoxy-2,2-dimethylcyclopentane-1,1-dicarboxylate has a molecular weight of 496.72 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (3R,5S)-5-[[tert-butyl(diphenyl)silyl]methyl]-3-methoxy-2,2-dimethylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10529296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).