2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethanol

C21H42O3Si2 — CID 134880747

IUPAC2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethanol
SMILESC=C1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=CCO)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O3Si2/c1-16-18(23-25(8,9)20(2,3)4)14-17(12-13-22)15-19(16)24-26(10,11)21(5,6)7/h12,18-19,22H,1,13-15H2,2-11H3/t18-,19-/m0/s1
InChIKeyYNQDHIQGHJNTPZ-OALUTQOASA-N
MW398.74 g/mol
LogP6.04
Rot. Bonds5

About 2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethanol

2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethanol (PubChem CID 134880747) has the molecular formula C21H42O3Si2 and a molecular weight of 398.74 g/mol. Its IUPAC name is 2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethanol.

Molecular Properties

Compound Name2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethanol
PubChem CID134880747
Molecular FormulaC21H42O3Si2
Molecular Weight398.74 g/mol
Exact Mass398.27
IUPAC Name2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethanol
SMILESC=C1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=CCO)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O3Si2/c1-16-18(23-25(8,9)20(2,3)4)14-17(12-13-22)15-19(16)24-26(10,11)21(5,6)7/h12,18-19,22H,1,13-15H2,2-11H3/t18-,19-/m0/s1
InChIKeyYNQDHIQGHJNTPZ-OALUTQOASA-N
XLogP6.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.74
LogP ≤ 56.04
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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Related Compounds

(S,Z)-2-(5-((tert-butyldiMethylsilyl)oxy)-2-Methylenecyclohexylidene)ethanol
CID 11119109
(Z)-2-((3S,5R)-3,5-bis((tert-butyldiMethylsilyl)oxy)-2-Methylenecyclohexylidene)ethanol
CID 10179011
2-[(3R,5R)-3,5-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]cyclohexylidene]ethanol
CID 10221782
2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethanol
CID 11795195
(2E,5E)-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6,10-dimethylundeca-5,9-diene-1,3-diol
CID 11440071
(E,5S,9R)-5-[tert-butyl(dimethyl)silyl]oxydodec-6-ene-1,9-diol
CID 134837176
(1S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)pentan-1-ol
CID 10518216
2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexylidene]ethanol
CID 10073621
(3R,5R)-3,5-bis[(tert-butyldimethylsilyl)oxy]-4-methylenecyclohexanol
CID 10248733
(1R,4R,5S)-5-(tert-Butyldimethylsilyloxy)-4-(tert-butyldimethylsilyloxymethyl)-cyclohex-2-en-1-ol
CID 10714360
(E)-2-((3S,5R)-3,5-bis((tert-butyldimethylsilyl)oxy)-2-methylenecyclohexylidene)ethan-1-ol
CID 10862239
(Z)-2-((3R,5R)-3,5-Bis((tert-butyldimethylsilyl)oxy)-2-methylenecyclohexylidene)ethan-1-ol
CID 11112122

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethanol?
The IUPAC name of 2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethanol (CID 134880747) is 2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethanol.
What is the SMILES notation for 2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethanol?
The canonical SMILES for 2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethanol is C=C1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=CCO)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethanol?
The InChIKey is YNQDHIQGHJNTPZ-OALUTQOASA-N. The full InChI is InChI=1S/C21H42O3Si2/c1-16-18(23-25(8,9)20(2,3)4)14-17(12-13-22)15-19(16)24-26(10,11)21(5,6)7/h12,18-19,22H,1,13-15H2,2-11H3/t18-,19-/m0/s1.
What are the key properties of 2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethanol?
2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethanol has a molecular weight of 398.74 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethanol is sourced from PubChem (CID 134880747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).