trans-(1R,2S)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2-phenylmethoxycyclohexan-1-ol

C22H36O3Si — CID 10785793

IUPACtrans-(1R,2S)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2-phenylmethoxycyclohexan-1-ol
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H36O3Si/c1-7-19(25-26(5,6)21(2,3)4)22(23)16-12-11-15-20(22)24-17-18-13-9-8-10-14-18/h7-10,13-14,19-20,23H,1,11-12,15-17H2,2-6H3/t19-,20+,22+/m1/s1
InChIKeyJUBAIZVZXKOGBL-URVUXULASA-N
MW376.61 g/mol
LogP5.45
Rot. Bonds7

About trans-(1R,2S)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2-phenylmethoxycyclohexan-1-ol

trans-(1R,2S)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2-phenylmethoxycyclohexan-1-ol (PubChem CID 10785793) has the molecular formula C22H36O3Si and a molecular weight of 376.61 g/mol. Its IUPAC name is trans-(1R,2S)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2-phenylmethoxycyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2-phenylmethoxycyclohexan-1-ol
PubChem CID10785793
Molecular FormulaC22H36O3Si
Molecular Weight376.61 g/mol
Exact Mass376.24
IUPAC Nametrans-(1R,2S)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2-phenylmethoxycyclohexan-1-ol
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H36O3Si/c1-7-19(25-26(5,6)21(2,3)4)22(23)16-12-11-15-20(22)24-17-18-13-9-8-10-14-18/h7-10,13-14,19-20,23H,1,11-12,15-17H2,2-6H3/t19-,20+,22+/m1/s1
InChIKeyJUBAIZVZXKOGBL-URVUXULASA-N
XLogP5.45
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.61
LogP ≤ 55.45
H-Bond Donors ≤ 51
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 trans-(1R,2S)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2-phenylmethoxycyclohexan-1-ol?
The IUPAC name of trans-(1R,2S)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2-phenylmethoxycyclohexan-1-ol (CID 10785793) is trans-(1R,2S)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2-phenylmethoxycyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2S)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2-phenylmethoxycyclohexan-1-ol?
The canonical SMILES for trans-(1R,2S)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2-phenylmethoxycyclohexan-1-ol is C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)CCCC[C@@H]1OCc1ccccc1.
What is the InChIKey of trans-(1R,2S)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2-phenylmethoxycyclohexan-1-ol?
The InChIKey is JUBAIZVZXKOGBL-URVUXULASA-N. The full InChI is InChI=1S/C22H36O3Si/c1-7-19(25-26(5,6)21(2,3)4)22(23)16-12-11-15-20(22)24-17-18-13-9-8-10-14-18/h7-10,13-14,19-20,23H,1,11-12,15-17H2,2-6H3/t19-,20+,22+/m1/s1.
What are the key properties of trans-(1R,2S)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2-phenylmethoxycyclohexan-1-ol?
trans-(1R,2S)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2-phenylmethoxycyclohexan-1-ol has a molecular weight of 376.61 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2-phenylmethoxycyclohexan-1-ol is sourced from PubChem (CID 10785793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).