[(E)-2-[(1S,5S)-3,3-bis(phenylmethoxymethyl)-1-bicyclo[3.1.0]hexanyl]ethenyl]-trimethylsilane

C27H36O2Si — CID 177414108

IUPAC[(E)-2-[(1S,5S)-3,3-bis(phenylmethoxymethyl)-1-bicyclo[3.1.0]hexanyl]ethenyl]-trimethylsilane
SMILESC[Si](C)(C)/C=C/[C@]12C[C@H]1CC(COCc1ccccc1)(COCc1ccccc1)C2
InChIInChI=1S/C27H36O2Si/c1-30(2,3)15-14-27-17-25(27)16-26(20-27,21-28-18-23-10-6-4-7-11-23)22-29-19-24-12-8-5-9-13-24/h4-15,25H,16-22H2,1-3H3/b15-14+/t25-,27-/m1/s1
InChIKeyYZSQPUDSUXSHLF-BFRVEMNMSA-N
MW420.67 g/mol
LogP6.64
Rot. Bonds10

About [(E)-2-[(1S,5S)-3,3-bis(phenylmethoxymethyl)-1-bicyclo[3.1.0]hexanyl]ethenyl]-trimethylsilane

[(E)-2-[(1S,5S)-3,3-bis(phenylmethoxymethyl)-1-bicyclo[3.1.0]hexanyl]ethenyl]-trimethylsilane (PubChem CID 177414108) has the molecular formula C27H36O2Si and a molecular weight of 420.67 g/mol. Its IUPAC name is [(E)-2-[(1S,5S)-3,3-bis(phenylmethoxymethyl)-1-bicyclo[3.1.0]hexanyl]ethenyl]-trimethylsilane.

Molecular Properties

Compound Name[(E)-2-[(1S,5S)-3,3-bis(phenylmethoxymethyl)-1-bicyclo[3.1.0]hexanyl]ethenyl]-trimethylsilane
PubChem CID177414108
Molecular FormulaC27H36O2Si
Molecular Weight420.67 g/mol
Exact Mass420.25
IUPAC Name[(E)-2-[(1S,5S)-3,3-bis(phenylmethoxymethyl)-1-bicyclo[3.1.0]hexanyl]ethenyl]-trimethylsilane
SMILESC[Si](C)(C)/C=C/[C@]12C[C@H]1CC(COCc1ccccc1)(COCc1ccccc1)C2
InChIInChI=1S/C27H36O2Si/c1-30(2,3)15-14-27-17-25(27)16-26(20-27,21-28-18-23-10-6-4-7-11-23)22-29-19-24-12-8-5-9-13-24/h4-15,25H,16-22H2,1-3H3/b15-14+/t25-,27-/m1/s1
InChIKeyYZSQPUDSUXSHLF-BFRVEMNMSA-N
XLogP6.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.67
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-2-methyl-4,4-bis(phenylmethoxymethyl)cyclopentyl]methanol
CID 15473516
3-ethyl-3-(phenylmethoxymethyl)oxetane
CID 22066200
2,2-bis(phenylmethoxymethyl)-1,3-dioxane
CID 59792450
3,3-bis(phenylmethoxymethyl)azetidine
CID 139666551
2-[1-(phenylmethoxymethyl)cyclopropyl]ethanamine
CID 65480359
N-methyl-1-[1-(phenylmethoxymethyl)cyclopentyl]methanamine
CID 102940486
[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 121000774
(4S)-4-methyl-4-(phenylmethoxymethyl)oxolan-2-ol
CID 15450619
trans-(1S,2S)-N,2-dimethyl-4,4-bis(phenylmethoxymethyl)cyclopentan-1-amine
CID 102374726
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
[3-(hydroxymethyl)oxetan-3-yl]methanol;[3-(phenylmethoxymethyl)oxetan-3-yl]methanol
CID 159973315
[4,4-dimethoxy-1-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 134289630

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(1S,5S)-3,3-bis(phenylmethoxymethyl)-1-bicyclo[3.1.0]hexanyl]ethenyl]-trimethylsilane?
The IUPAC name of [(E)-2-[(1S,5S)-3,3-bis(phenylmethoxymethyl)-1-bicyclo[3.1.0]hexanyl]ethenyl]-trimethylsilane (CID 177414108) is [(E)-2-[(1S,5S)-3,3-bis(phenylmethoxymethyl)-1-bicyclo[3.1.0]hexanyl]ethenyl]-trimethylsilane.
What is the SMILES notation for [(E)-2-[(1S,5S)-3,3-bis(phenylmethoxymethyl)-1-bicyclo[3.1.0]hexanyl]ethenyl]-trimethylsilane?
The canonical SMILES for [(E)-2-[(1S,5S)-3,3-bis(phenylmethoxymethyl)-1-bicyclo[3.1.0]hexanyl]ethenyl]-trimethylsilane is C[Si](C)(C)/C=C/[C@]12C[C@H]1CC(COCc1ccccc1)(COCc1ccccc1)C2.
What is the InChIKey of [(E)-2-[(1S,5S)-3,3-bis(phenylmethoxymethyl)-1-bicyclo[3.1.0]hexanyl]ethenyl]-trimethylsilane?
The InChIKey is YZSQPUDSUXSHLF-BFRVEMNMSA-N. The full InChI is InChI=1S/C27H36O2Si/c1-30(2,3)15-14-27-17-25(27)16-26(20-27,21-28-18-23-10-6-4-7-11-23)22-29-19-24-12-8-5-9-13-24/h4-15,25H,16-22H2,1-3H3/b15-14+/t25-,27-/m1/s1.
What are the key properties of [(E)-2-[(1S,5S)-3,3-bis(phenylmethoxymethyl)-1-bicyclo[3.1.0]hexanyl]ethenyl]-trimethylsilane?
[(E)-2-[(1S,5S)-3,3-bis(phenylmethoxymethyl)-1-bicyclo[3.1.0]hexanyl]ethenyl]-trimethylsilane has a molecular weight of 420.67 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(1S,5S)-3,3-bis(phenylmethoxymethyl)-1-bicyclo[3.1.0]hexanyl]ethenyl]-trimethylsilane is sourced from PubChem (CID 177414108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).