(2E)-2-[(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexylidene]ethanol

C21H42O3Si2 — CID 67978962

IUPAC(2E)-2-[(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexylidene]ethanol
SMILESC=C1[C@H](CC(C)(C)[Si](C)(C)O)C/C(=C\CO)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O3Si2/c1-16-18(15-21(5,6)25(7,8)23)13-17(11-12-22)14-19(16)24-26(9,10)20(2,3)4/h11,18-19,22-23H,1,12-15H2,2-10H3/b17-11+/t18-,19+/m0/s1
InChIKeyQLIZBFNWQOFRRO-FYMCVMTLSA-N
MW398.74 g/mol
LogP5.63
Rot. Bonds6

About (2E)-2-[(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexylidene]ethanol

(2E)-2-[(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexylidene]ethanol (PubChem CID 67978962) has the molecular formula C21H42O3Si2 and a molecular weight of 398.74 g/mol. Its IUPAC name is (2E)-2-[(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexylidene]ethanol.

Molecular Properties

Compound Name(2E)-2-[(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexylidene]ethanol
PubChem CID67978962
Molecular FormulaC21H42O3Si2
Molecular Weight398.74 g/mol
Exact Mass398.27
IUPAC Name(2E)-2-[(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexylidene]ethanol
SMILESC=C1[C@H](CC(C)(C)[Si](C)(C)O)C/C(=C\CO)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O3Si2/c1-16-18(15-21(5,6)25(7,8)23)13-17(11-12-22)14-19(16)24-26(9,10)20(2,3)4/h11,18-19,22-23H,1,12-15H2,2-10H3/b17-11+/t18-,19+/m0/s1
InChIKeyQLIZBFNWQOFRRO-FYMCVMTLSA-N
XLogP5.63
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.74
LogP ≤ 55.63
H-Bond Donors ≤ 52
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 (2E)-2-[(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexylidene]ethanol?
The IUPAC name of (2E)-2-[(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexylidene]ethanol (CID 67978962) is (2E)-2-[(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexylidene]ethanol.
What is the SMILES notation for (2E)-2-[(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexylidene]ethanol?
The canonical SMILES for (2E)-2-[(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexylidene]ethanol is C=C1[C@H](CC(C)(C)[Si](C)(C)O)C/C(=C\CO)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E)-2-[(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexylidene]ethanol?
The InChIKey is QLIZBFNWQOFRRO-FYMCVMTLSA-N. The full InChI is InChI=1S/C21H42O3Si2/c1-16-18(15-21(5,6)25(7,8)23)13-17(11-12-22)14-19(16)24-26(9,10)20(2,3)4/h11,18-19,22-23H,1,12-15H2,2-10H3/b17-11+/t18-,19+/m0/s1.
What are the key properties of (2E)-2-[(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexylidene]ethanol?
(2E)-2-[(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexylidene]ethanol has a molecular weight of 398.74 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexylidene]ethanol is sourced from PubChem (CID 67978962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).