cis-(3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-2-methylidene-1-(oxan-2-yloxy)cyclohexan-1-ol

C24H48O3Si2 — CID 91082375

IUPACcis-(3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-2-methylidene-1-(oxan-2-yloxy)cyclohexan-1-ol
SMILESC=C1[C@H]([Si](C)(C)C(C)(C)C)C[C@H]([Si](C)(C)C(C)(C)C)CC1(O)OC1CCCCO1
InChIInChI=1S/C24H48O3Si2/c1-18-20(29(10,11)23(5,6)7)16-19(28(8,9)22(2,3)4)17-24(18,25)27-21-14-12-13-15-26-21/h19-21,25H,1,12-17H2,2-11H3/t19-,20+,21?,24?/m0/s1
InChIKeyTYYXEGPTCGEMBS-OHJIBLAUSA-N
MW440.82 g/mol
LogP7.33
Rot. Bonds4

About cis-(3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-2-methylidene-1-(oxan-2-yloxy)cyclohexan-1-ol

cis-(3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-2-methylidene-1-(oxan-2-yloxy)cyclohexan-1-ol (PubChem CID 91082375) has the molecular formula C24H48O3Si2 and a molecular weight of 440.82 g/mol. Its IUPAC name is cis-(3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-2-methylidene-1-(oxan-2-yloxy)cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-2-methylidene-1-(oxan-2-yloxy)cyclohexan-1-ol
PubChem CID91082375
Molecular FormulaC24H48O3Si2
Molecular Weight440.82 g/mol
Exact Mass440.31
IUPAC Namecis-(3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-2-methylidene-1-(oxan-2-yloxy)cyclohexan-1-ol
SMILESC=C1[C@H]([Si](C)(C)C(C)(C)C)C[C@H]([Si](C)(C)C(C)(C)C)CC1(O)OC1CCCCO1
InChIInChI=1S/C24H48O3Si2/c1-18-20(29(10,11)23(5,6)7)16-19(28(8,9)22(2,3)4)17-24(18,25)27-21-14-12-13-15-26-21/h19-21,25H,1,12-17H2,2-11H3/t19-,20+,21?,24?/m0/s1
InChIKeyTYYXEGPTCGEMBS-OHJIBLAUSA-N
XLogP7.33
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.82
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-2-methylidene-1-(oxan-2-yloxy)cyclohexan-1-ol?
The IUPAC name of cis-(3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-2-methylidene-1-(oxan-2-yloxy)cyclohexan-1-ol (CID 91082375) is cis-(3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-2-methylidene-1-(oxan-2-yloxy)cyclohexan-1-ol.
What is the SMILES notation for cis-(3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-2-methylidene-1-(oxan-2-yloxy)cyclohexan-1-ol?
The canonical SMILES for cis-(3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-2-methylidene-1-(oxan-2-yloxy)cyclohexan-1-ol is C=C1[C@H]([Si](C)(C)C(C)(C)C)C[C@H]([Si](C)(C)C(C)(C)C)CC1(O)OC1CCCCO1.
What is the InChIKey of cis-(3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-2-methylidene-1-(oxan-2-yloxy)cyclohexan-1-ol?
The InChIKey is TYYXEGPTCGEMBS-OHJIBLAUSA-N. The full InChI is InChI=1S/C24H48O3Si2/c1-18-20(29(10,11)23(5,6)7)16-19(28(8,9)22(2,3)4)17-24(18,25)27-21-14-12-13-15-26-21/h19-21,25H,1,12-17H2,2-11H3/t19-,20+,21?,24?/m0/s1.
What are the key properties of cis-(3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-2-methylidene-1-(oxan-2-yloxy)cyclohexan-1-ol?
cis-(3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-2-methylidene-1-(oxan-2-yloxy)cyclohexan-1-ol has a molecular weight of 440.82 g/mol, XLogP of 7.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,5R)-3,5-bis[tert-butyl(dimethyl)silyl]-2-methylidene-1-(oxan-2-yloxy)cyclohexan-1-ol is sourced from PubChem (CID 91082375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).