[(1S,3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-1,2,3,4,5,6-hexahydropentalen-1-yl]methyl 2,2-dimethylpropanoate

C33H44O3Si — CID 177461140

IUPAC[(1S,3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-1,2,3,4,5,6-hexahydropentalen-1-yl]methyl 2,2-dimethylpropanoate
SMILESC=C[C@H]1CCC2=C1[C@@H](COC(=O)C(C)(C)C)C[C@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H44O3Si/c1-8-24-19-20-29-25(21-26(30(24)29)22-35-31(34)32(2,3)4)23-36-37(33(5,6)7,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h8-18,24-26H,1,19-23H2,2-7H3/t24-,25-,26+/m0/s1
InChIKeyYWCHCQSSFKBBCP-KKUQBAQOSA-N
MW516.80 g/mol
LogP6.68
Rot. Bonds8

About [(1S,3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-1,2,3,4,5,6-hexahydropentalen-1-yl]methyl 2,2-dimethylpropanoate

[(1S,3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-1,2,3,4,5,6-hexahydropentalen-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 177461140) has the molecular formula C33H44O3Si and a molecular weight of 516.80 g/mol. Its IUPAC name is [(1S,3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-1,2,3,4,5,6-hexahydropentalen-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-1,2,3,4,5,6-hexahydropentalen-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID177461140
Molecular FormulaC33H44O3Si
Molecular Weight516.80 g/mol
Exact Mass516.31
IUPAC Name[(1S,3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-1,2,3,4,5,6-hexahydropentalen-1-yl]methyl 2,2-dimethylpropanoate
SMILESC=C[C@H]1CCC2=C1[C@@H](COC(=O)C(C)(C)C)C[C@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H44O3Si/c1-8-24-19-20-29-25(21-26(30(24)29)22-35-31(34)32(2,3)4)23-36-37(33(5,6)7,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h8-18,24-26H,1,19-23H2,2-7H3/t24-,25-,26+/m0/s1
InChIKeyYWCHCQSSFKBBCP-KKUQBAQOSA-N
XLogP6.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.80
LogP ≤ 56.68
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'}

Analyze [(1S,3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-1,2,3,4,5,6-hexahydropentalen-1-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

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CID 101065622
tert-butyl-[(4-ethenylcyclohexyl)methoxy]-diphenylsilane
CID 156858499
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316
1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxythiolan-1-ium-1-yl]ethanone
CID 172826315
cis-ethyl (1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carboxylate
CID 131735737
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enylpyrrolidine-1-carboxylate
CID 101384187
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
benzyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11671123
prop-2-enyl (2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoate
CID 11079127
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CID 22445131

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-1,2,3,4,5,6-hexahydropentalen-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-1,2,3,4,5,6-hexahydropentalen-1-yl]methyl 2,2-dimethylpropanoate (CID 177461140) is [(1S,3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-1,2,3,4,5,6-hexahydropentalen-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-1,2,3,4,5,6-hexahydropentalen-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-1,2,3,4,5,6-hexahydropentalen-1-yl]methyl 2,2-dimethylpropanoate is C=C[C@H]1CCC2=C1[C@@H](COC(=O)C(C)(C)C)C[C@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(1S,3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-1,2,3,4,5,6-hexahydropentalen-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is YWCHCQSSFKBBCP-KKUQBAQOSA-N. The full InChI is InChI=1S/C33H44O3Si/c1-8-24-19-20-29-25(21-26(30(24)29)22-35-31(34)32(2,3)4)23-36-37(33(5,6)7,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h8-18,24-26H,1,19-23H2,2-7H3/t24-,25-,26+/m0/s1.
What are the key properties of [(1S,3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-1,2,3,4,5,6-hexahydropentalen-1-yl]methyl 2,2-dimethylpropanoate?
[(1S,3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-1,2,3,4,5,6-hexahydropentalen-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 516.80 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethenyl-1,2,3,4,5,6-hexahydropentalen-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 177461140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).