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

C21H42O3Si2 — CID 101099401

IUPAC(2E)-2-[(3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol
SMILESC=C1/C(=C/CO)CC(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O3Si2/c1-16-17(12-13-22)14-18(23-25(8,9)20(2,3)4)15-19(16)24-26(10,11)21(5,6)7/h12,18-19,22H,1,13-15H2,2-11H3/b17-12+/t18?,19-/m1/s1
InChIKeyAPRWHRXRPYRYKF-XSMBABEJSA-N
MW398.74 g/mol
LogP6.04
Rot. Bonds5

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

(2E)-2-[(3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol (PubChem CID 101099401) has the molecular formula C21H42O3Si2 and a molecular weight of 398.74 g/mol. Its IUPAC name is (2E)-2-[(3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol.

Molecular Properties

Compound Name(2E)-2-[(3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol
PubChem CID101099401
Molecular FormulaC21H42O3Si2
Molecular Weight398.74 g/mol
Exact Mass398.27
IUPAC Name(2E)-2-[(3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol
SMILESC=C1/C(=C/CO)CC(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O3Si2/c1-16-17(12-13-22)14-18(23-25(8,9)20(2,3)4)15-19(16)24-26(10,11)21(5,6)7/h12,18-19,22H,1,13-15H2,2-11H3/b17-12+/t18?,19-/m1/s1
InChIKeyAPRWHRXRPYRYKF-XSMBABEJSA-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'}

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Related Compounds

(2Z)-2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol
CID 18654178
(2E)-2-[5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethanol
CID 14483735
ethyl (2E)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate
CID 11080703
2-[(3S,5S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol
CID 56989707
tert-butyl-[(1R,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane
CID 11124745
tert-butyl-[(1R,3Z,5S)-3-(2-chloroethylidene)-5-fluoro-4-methylidenecyclohexyl]oxy-dimethylsilane
CID 11243654
(3E,10E,12Z)-12-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-ol
CID 86756378
tert-butyl-[(5Z)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-5-[2-(oxan-2-yloxy)ethylidene]cyclohexyl]oxy-diphenylsilane
CID 139619868
(1S)-1-[(1S,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol
CID 91101490
tert-butyl-[(1R,2E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-butylidene-3-methylidenecyclopentyl]oxy-dimethylsilane
CID 102472548
tert-butyl-[(2E)-2-[(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethoxy]-diphenylsilane
CID 11519300
ethyl 5-[4-[2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 170999929

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol?
The IUPAC name of (2E)-2-[(3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol (CID 101099401) is (2E)-2-[(3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol.
What is the SMILES notation for (2E)-2-[(3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol?
The canonical SMILES for (2E)-2-[(3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol is C=C1/C(=C/CO)CC(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E)-2-[(3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol?
The InChIKey is APRWHRXRPYRYKF-XSMBABEJSA-N. The full InChI is InChI=1S/C21H42O3Si2/c1-16-17(12-13-22)14-18(23-25(8,9)20(2,3)4)15-19(16)24-26(10,11)21(5,6)7/h12,18-19,22H,1,13-15H2,2-11H3/b17-12+/t18?,19-/m1/s1.
What are the key properties of (2E)-2-[(3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol?
(2E)-2-[(3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-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 (2E)-2-[(3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol is sourced from PubChem (CID 101099401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).