(1R,4S,5S,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohex-2-en-1-ol

C25H54O5Si3 — CID 10792051

IUPAC(1R,4S,5S,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohex-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C(CO)=C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H54O5Si3/c1-23(2,3)31(10,11)28-19-16-18(17-26)20(27)22(30-33(14,15)25(7,8)9)21(19)29-32(12,13)24(4,5)6/h16,19-22,26-27H,17H2,1-15H3/t19-,20+,21-,22-/m0/s1
InChIKeyHFOARVUXXWXPDS-LRSLUSHPSA-N
MW518.96 g/mol
LogP6.45
Rot. Bonds7

About (1R,4S,5S,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohex-2-en-1-ol

(1R,4S,5S,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohex-2-en-1-ol (PubChem CID 10792051) has the molecular formula C25H54O5Si3 and a molecular weight of 518.96 g/mol. Its IUPAC name is (1R,4S,5S,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1R,4S,5S,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohex-2-en-1-ol
PubChem CID10792051
Molecular FormulaC25H54O5Si3
Molecular Weight518.96 g/mol
Exact Mass518.33
IUPAC Name(1R,4S,5S,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohex-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C(CO)=C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H54O5Si3/c1-23(2,3)31(10,11)28-19-16-18(17-26)20(27)22(30-33(14,15)25(7,8)9)21(19)29-32(12,13)24(4,5)6/h16,19-22,26-27H,17H2,1-15H3/t19-,20+,21-,22-/m0/s1
InChIKeyHFOARVUXXWXPDS-LRSLUSHPSA-N
XLogP6.45
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.96
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (1R,4S,5S,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohex-2-en-1-ol?
The IUPAC name of (1R,4S,5S,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohex-2-en-1-ol (CID 10792051) is (1R,4S,5S,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohex-2-en-1-ol.
What is the SMILES notation for (1R,4S,5S,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohex-2-en-1-ol?
The canonical SMILES for (1R,4S,5S,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohex-2-en-1-ol is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C(CO)=C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,4S,5S,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohex-2-en-1-ol?
The InChIKey is HFOARVUXXWXPDS-LRSLUSHPSA-N. The full InChI is InChI=1S/C25H54O5Si3/c1-23(2,3)31(10,11)28-19-16-18(17-26)20(27)22(30-33(14,15)25(7,8)9)21(19)29-32(12,13)24(4,5)6/h16,19-22,26-27H,17H2,1-15H3/t19-,20+,21-,22-/m0/s1.
What are the key properties of (1R,4S,5S,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohex-2-en-1-ol?
(1R,4S,5S,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohex-2-en-1-ol has a molecular weight of 518.96 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclohex-2-en-1-ol is sourced from PubChem (CID 10792051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).