(1S,2R,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylselanyl-4-prop-1-en-2-ylcyclohexan-1-ol

C22H36O2SeSi — CID 140690071

IUPAC(1S,2R,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylselanyl-4-prop-1-en-2-ylcyclohexan-1-ol
SMILESC=C(C)[C@H]1CC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]([Se]c2ccccc2)C1
InChIInChI=1S/C22H36O2SeSi/c1-17(2)18-13-14-22(23,16-24-26(6,7)21(3,4)5)20(15-18)25-19-11-9-8-10-12-19/h8-12,18,20,23H,1,13-16H2,2-7H3/t18-,20+,22-/m0/s1
InChIKeyWLACLBMGIHBDMB-DWLFOUALSA-N
MW439.57 g/mol
LogP4.93
Rot. Bonds6

About (1S,2R,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylselanyl-4-prop-1-en-2-ylcyclohexan-1-ol

(1S,2R,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylselanyl-4-prop-1-en-2-ylcyclohexan-1-ol (PubChem CID 140690071) has the molecular formula C22H36O2SeSi and a molecular weight of 439.57 g/mol. Its IUPAC name is (1S,2R,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylselanyl-4-prop-1-en-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2R,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylselanyl-4-prop-1-en-2-ylcyclohexan-1-ol
PubChem CID140690071
Molecular FormulaC22H36O2SeSi
Molecular Weight439.57 g/mol
Exact Mass440.16
IUPAC Name(1S,2R,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylselanyl-4-prop-1-en-2-ylcyclohexan-1-ol
SMILESC=C(C)[C@H]1CC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]([Se]c2ccccc2)C1
InChIInChI=1S/C22H36O2SeSi/c1-17(2)18-13-14-22(23,16-24-26(6,7)21(3,4)5)20(15-18)25-19-11-9-8-10-12-19/h8-12,18,20,23H,1,13-16H2,2-7H3/t18-,20+,22-/m0/s1
InChIKeyWLACLBMGIHBDMB-DWLFOUALSA-N
XLogP4.93
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1S,2R,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylselanyl-4-prop-1-en-2-ylcyclohexan-1-ol?
The IUPAC name of (1S,2R,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylselanyl-4-prop-1-en-2-ylcyclohexan-1-ol (CID 140690071) is (1S,2R,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylselanyl-4-prop-1-en-2-ylcyclohexan-1-ol.
What is the SMILES notation for (1S,2R,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylselanyl-4-prop-1-en-2-ylcyclohexan-1-ol?
The canonical SMILES for (1S,2R,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylselanyl-4-prop-1-en-2-ylcyclohexan-1-ol is C=C(C)[C@H]1CC[C@](O)(CO[Si](C)(C)C(C)(C)C)[C@H]([Se]c2ccccc2)C1.
What is the InChIKey of (1S,2R,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylselanyl-4-prop-1-en-2-ylcyclohexan-1-ol?
The InChIKey is WLACLBMGIHBDMB-DWLFOUALSA-N. The full InChI is InChI=1S/C22H36O2SeSi/c1-17(2)18-13-14-22(23,16-24-26(6,7)21(3,4)5)20(15-18)25-19-11-9-8-10-12-19/h8-12,18,20,23H,1,13-16H2,2-7H3/t18-,20+,22-/m0/s1.
What are the key properties of (1S,2R,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylselanyl-4-prop-1-en-2-ylcyclohexan-1-ol?
(1S,2R,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylselanyl-4-prop-1-en-2-ylcyclohexan-1-ol has a molecular weight of 439.57 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylselanyl-4-prop-1-en-2-ylcyclohexan-1-ol is sourced from PubChem (CID 140690071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).