(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-ynyl-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde

C26H48O3Si2 — CID 25067663

IUPAC(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-ynyl-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde
SMILESC#CC[C@@]1(C=O)CCC(O[Si](C(C)C)(C(C)C)C(C)C)=C[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O3Si2/c1-13-15-26(19-27)16-14-24(29-31(20(2)3,21(4)5)22(6)7)17-23(26)18-28-30(11,12)25(8,9)10/h1,17,19-23H,14-16,18H2,2-12H3/t23-,26+/m1/s1
InChIKeyLNRSGHSRCHCJLS-BVAGGSTKSA-N
MW464.84 g/mol
LogP7.70
Rot. Bonds10

About (1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-ynyl-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde

(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-ynyl-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde (PubChem CID 25067663) has the molecular formula C26H48O3Si2 and a molecular weight of 464.84 g/mol. Its IUPAC name is (1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-ynyl-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-ynyl-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde
PubChem CID25067663
Molecular FormulaC26H48O3Si2
Molecular Weight464.84 g/mol
Exact Mass464.31
IUPAC Name(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-ynyl-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde
SMILESC#CC[C@@]1(C=O)CCC(O[Si](C(C)C)(C(C)C)C(C)C)=C[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O3Si2/c1-13-15-26(19-27)16-14-24(29-31(20(2)3,21(4)5)22(6)7)17-23(26)18-28-30(11,12)25(8,9)10/h1,17,19-23H,14-16,18H2,2-12H3/t23-,26+/m1/s1
InChIKeyLNRSGHSRCHCJLS-BVAGGSTKSA-N
XLogP7.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.84
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde
CID 10913494
1-Ethyl-2-methyl-4-trimethylsilyloxycyclohex-3-ene-1-carbaldehyde
CID 160029476
2-Methyl-4-trimethylsilyloxy-1-[2-tri(propan-2-yl)silylethynyl]cyclohex-3-ene-1-carbaldehyde
CID 162210533
(1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibutoxymethyl)-1-(3-trimethylsilylprop-2-ynyl)cyclohex-3-ene-1-carbaldehyde
CID 11071257

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-ynyl-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde?
The IUPAC name of (1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-ynyl-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde (CID 25067663) is (1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-ynyl-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for (1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-ynyl-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for (1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-ynyl-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde is C#CC[C@@]1(C=O)CCC(O[Si](C(C)C)(C(C)C)C(C)C)=C[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-ynyl-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde?
The InChIKey is LNRSGHSRCHCJLS-BVAGGSTKSA-N. The full InChI is InChI=1S/C26H48O3Si2/c1-13-15-26(19-27)16-14-24(29-31(20(2)3,21(4)5)22(6)7)17-23(26)18-28-30(11,12)25(8,9)10/h1,17,19-23H,14-16,18H2,2-12H3/t23-,26+/m1/s1.
What are the key properties of (1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-ynyl-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde?
(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-ynyl-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde has a molecular weight of 464.84 g/mol, XLogP of 7.70, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-prop-2-ynyl-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 25067663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).