tert-butyl 5-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate

C29H42O3Si — CID 166524601

IUPACtert-butyl 5-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate
SMILESCC(C)(C)OC(=O)CCCC[C@H]1C[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H42O3Si/c1-28(2,3)32-27(30)20-14-13-15-23-21-24(23)22-31-33(29(4,5)6,25-16-9-7-10-17-25)26-18-11-8-12-19-26/h7-12,16-19,23-24H,13-15,20-22H2,1-6H3/t23-,24+/m0/s1
InChIKeyAGPVFADTUDCUAX-BJKOFHAPSA-N
MW466.74 g/mol
LogP6.10
Rot. Bonds10

About tert-butyl 5-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate

tert-butyl 5-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate (PubChem CID 166524601) has the molecular formula C29H42O3Si and a molecular weight of 466.74 g/mol. Its IUPAC name is tert-butyl 5-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate
PubChem CID166524601
Molecular FormulaC29H42O3Si
Molecular Weight466.74 g/mol
Exact Mass466.29
IUPAC Nametert-butyl 5-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate
SMILESCC(C)(C)OC(=O)CCCC[C@H]1C[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H42O3Si/c1-28(2,3)32-27(30)20-14-13-15-23-21-24(23)22-31-33(29(4,5)6,25-16-9-7-10-17-25)26-18-11-8-12-19-26/h7-12,16-19,23-24H,13-15,20-22H2,1-6H3/t23-,24+/m0/s1
InChIKeyAGPVFADTUDCUAX-BJKOFHAPSA-N
XLogP6.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.74
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-2-methylpentanoate
CID 166525128
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316
tert-butyl 5-[(2R)-2-(hydroxymethyl)cyclopropyl]pentanoate
CID 166815110
cis-(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde;cis-(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde
CID 162119958
(2S,3S,4aR,6S,7S,8aS,9aR,10aR)-6,7-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene-2,3-diol
CID 100959653
tert-butyl 2-[(2S,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-3,3-dimethyloxan-2-yl]acetate
CID 10918604
[(1R,2R)-2-(azidomethyl)cyclopropyl]methoxy-tert-butyl-diphenylsilane
CID 10021768
tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate
CID 11365406
propan-2-yl 7-[(2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-3-yl]heptanoate
CID 15382134
cis-ethyl (1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carboxylate
CID 131735737
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1,2-diol
CID 71138268
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 74035630

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate?
The IUPAC name of tert-butyl 5-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate (CID 166524601) is tert-butyl 5-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate.
What is the SMILES notation for tert-butyl 5-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate?
The canonical SMILES for tert-butyl 5-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate is CC(C)(C)OC(=O)CCCC[C@H]1C[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl 5-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate?
The InChIKey is AGPVFADTUDCUAX-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H42O3Si/c1-28(2,3)32-27(30)20-14-13-15-23-21-24(23)22-31-33(29(4,5)6,25-16-9-7-10-17-25)26-18-11-8-12-19-26/h7-12,16-19,23-24H,13-15,20-22H2,1-6H3/t23-,24+/m0/s1.
What are the key properties of tert-butyl 5-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate?
tert-butyl 5-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate has a molecular weight of 466.74 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]pentanoate is sourced from PubChem (CID 166524601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).