methyl (3R,5S)-3-[tert-butyl(diphenyl)silyl]oxyspiro[4.5]dec-9-ene-4-carboxylate

C28H36O3Si — CID 68628535

IUPACmethyl (3R,5S)-3-[tert-butyl(diphenyl)silyl]oxyspiro[4.5]dec-9-ene-4-carboxylate
SMILESCOC(=O)C1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@@]12C=CCCC2
InChIInChI=1S/C28H36O3Si/c1-27(2,3)32(22-14-8-5-9-15-22,23-16-10-6-11-17-23)31-24-18-21-28(19-12-7-13-20-28)25(24)26(29)30-4/h5-6,8-12,14-17,19,24-25H,7,13,18,20-21H2,1-4H3/t24-,25?,28+/m1/s1
InChIKeySRSJKLKZGZPRRT-CTGOOGPZSA-N
MW448.68 g/mol
LogP5.24
Rot. Bonds5

About methyl (3R,5S)-3-[tert-butyl(diphenyl)silyl]oxyspiro[4.5]dec-9-ene-4-carboxylate

methyl (3R,5S)-3-[tert-butyl(diphenyl)silyl]oxyspiro[4.5]dec-9-ene-4-carboxylate (PubChem CID 68628535) has the molecular formula C28H36O3Si and a molecular weight of 448.68 g/mol. Its IUPAC name is methyl (3R,5S)-3-[tert-butyl(diphenyl)silyl]oxyspiro[4.5]dec-9-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5S)-3-[tert-butyl(diphenyl)silyl]oxyspiro[4.5]dec-9-ene-4-carboxylate
PubChem CID68628535
Molecular FormulaC28H36O3Si
Molecular Weight448.68 g/mol
Exact Mass448.24
IUPAC Namemethyl (3R,5S)-3-[tert-butyl(diphenyl)silyl]oxyspiro[4.5]dec-9-ene-4-carboxylate
SMILESCOC(=O)C1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@@]12C=CCCC2
InChIInChI=1S/C28H36O3Si/c1-27(2,3)32(22-14-8-5-9-15-22,23-16-10-6-11-17-23)31-24-18-21-28(19-12-7-13-20-28)25(24)26(29)30-4/h5-6,8-12,14-17,19,24-25H,7,13,18,20-21H2,1-4H3/t24-,25?,28+/m1/s1
InChIKeySRSJKLKZGZPRRT-CTGOOGPZSA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.68
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-3-[tert-butyl(diphenyl)silyl]oxyspiro[4.5]dec-9-ene-4-carboxylate?
The IUPAC name of methyl (3R,5S)-3-[tert-butyl(diphenyl)silyl]oxyspiro[4.5]dec-9-ene-4-carboxylate (CID 68628535) is methyl (3R,5S)-3-[tert-butyl(diphenyl)silyl]oxyspiro[4.5]dec-9-ene-4-carboxylate.
What is the SMILES notation for methyl (3R,5S)-3-[tert-butyl(diphenyl)silyl]oxyspiro[4.5]dec-9-ene-4-carboxylate?
The canonical SMILES for methyl (3R,5S)-3-[tert-butyl(diphenyl)silyl]oxyspiro[4.5]dec-9-ene-4-carboxylate is COC(=O)C1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[C@@]12C=CCCC2.
What is the InChIKey of methyl (3R,5S)-3-[tert-butyl(diphenyl)silyl]oxyspiro[4.5]dec-9-ene-4-carboxylate?
The InChIKey is SRSJKLKZGZPRRT-CTGOOGPZSA-N. The full InChI is InChI=1S/C28H36O3Si/c1-27(2,3)32(22-14-8-5-9-15-22,23-16-10-6-11-17-23)31-24-18-21-28(19-12-7-13-20-28)25(24)26(29)30-4/h5-6,8-12,14-17,19,24-25H,7,13,18,20-21H2,1-4H3/t24-,25?,28+/m1/s1.
What are the key properties of methyl (3R,5S)-3-[tert-butyl(diphenyl)silyl]oxyspiro[4.5]dec-9-ene-4-carboxylate?
methyl (3R,5S)-3-[tert-butyl(diphenyl)silyl]oxyspiro[4.5]dec-9-ene-4-carboxylate has a molecular weight of 448.68 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-3-[tert-butyl(diphenyl)silyl]oxyspiro[4.5]dec-9-ene-4-carboxylate is sourced from PubChem (CID 68628535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).