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

C25H50O5Si2 — CID 89185521

IUPAC(2E)-2-[(3R,4E,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]ethanol
SMILESCOCOCC/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
InChIInChI=1S/C25H50O5Si2/c1-24(2,3)32(9,10)30-23-17-20(13-14-26)16-21(18-25(4,5)31(7,8)27)22(23)12-11-15-29-19-28-6/h12-13,21,23,26-27H,11,14-19H2,1-10H3/b20-13+,22-12+/t21-,23+/m0/s1
InChIKeyUNRYGCNWDPJOHI-XGJOSDRKSA-N
MW486.84 g/mol
LogP6.01
Rot. Bonds11

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

(2E)-2-[(3R,4E,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]ethanol (PubChem CID 89185521) has the molecular formula C25H50O5Si2 and a molecular weight of 486.84 g/mol. Its IUPAC name is (2E)-2-[(3R,4E,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]ethanol.

Molecular Properties

Compound Name(2E)-2-[(3R,4E,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]ethanol
PubChem CID89185521
Molecular FormulaC25H50O5Si2
Molecular Weight486.84 g/mol
Exact Mass486.32
IUPAC Name(2E)-2-[(3R,4E,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]ethanol
SMILESCOCOCC/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
InChIInChI=1S/C25H50O5Si2/c1-24(2,3)32(9,10)30-23-17-20(13-14-26)16-21(18-25(4,5)31(7,8)27)22(23)12-11-15-29-19-28-6/h12-13,21,23,26-27H,11,14-19H2,1-10H3/b20-13+,22-12+/t21-,23+/m0/s1
InChIKeyUNRYGCNWDPJOHI-XGJOSDRKSA-N
XLogP6.01
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.84
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2E)-2-[(3R,4E,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]ethanol?
The IUPAC name of (2E)-2-[(3R,4E,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]ethanol (CID 89185521) is (2E)-2-[(3R,4E,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]ethanol.
What is the SMILES notation for (2E)-2-[(3R,4E,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]ethanol?
The canonical SMILES for (2E)-2-[(3R,4E,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]ethanol is COCOCC/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,4E,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]ethanol?
The InChIKey is UNRYGCNWDPJOHI-XGJOSDRKSA-N. The full InChI is InChI=1S/C25H50O5Si2/c1-24(2,3)32(9,10)30-23-17-20(13-14-26)16-21(18-25(4,5)31(7,8)27)22(23)12-11-15-29-19-28-6/h12-13,21,23,26-27H,11,14-19H2,1-10H3/b20-13+,22-12+/t21-,23+/m0/s1.
What are the key properties of (2E)-2-[(3R,4E,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]ethanol?
(2E)-2-[(3R,4E,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]ethanol has a molecular weight of 486.84 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3R,4E,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-[3-(methoxymethoxy)propylidene]cyclohexylidene]ethanol is sourced from PubChem (CID 89185521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).