(1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibutoxymethyl)-1-(3-trimethylsilylprop-2-ynyl)cyclohex-3-ene-1-carbaldehyde

C28H52O4Si2 — CID 11071257

IUPAC(1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibutoxymethyl)-1-(3-trimethylsilylprop-2-ynyl)cyclohex-3-ene-1-carbaldehyde
SMILESCCCCOC(OCCCC)[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)CC[C@@]1(C=O)CC#C[Si](C)(C)C
InChIInChI=1S/C28H52O4Si2/c1-11-13-19-30-26(31-20-14-12-2)25-22-24(32-34(9,10)27(3,4)5)16-18-28(25,23-29)17-15-21-33(6,7)8/h22-23,25-26H,11-14,16-20H2,1-10H3/t25-,28+/m0/s1
InChIKeyFITRRMORQMDNCE-LBNVMWSVSA-N
MW508.89 g/mol
LogP7.72
Rot. Bonds13

About (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibutoxymethyl)-1-(3-trimethylsilylprop-2-ynyl)cyclohex-3-ene-1-carbaldehyde

(1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibutoxymethyl)-1-(3-trimethylsilylprop-2-ynyl)cyclohex-3-ene-1-carbaldehyde (PubChem CID 11071257) has the molecular formula C28H52O4Si2 and a molecular weight of 508.89 g/mol. Its IUPAC name is (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibutoxymethyl)-1-(3-trimethylsilylprop-2-ynyl)cyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibutoxymethyl)-1-(3-trimethylsilylprop-2-ynyl)cyclohex-3-ene-1-carbaldehyde
PubChem CID11071257
Molecular FormulaC28H52O4Si2
Molecular Weight508.89 g/mol
Exact Mass508.34
IUPAC Name(1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibutoxymethyl)-1-(3-trimethylsilylprop-2-ynyl)cyclohex-3-ene-1-carbaldehyde
SMILESCCCCOC(OCCCC)[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)CC[C@@]1(C=O)CC#C[Si](C)(C)C
InChIInChI=1S/C28H52O4Si2/c1-11-13-19-30-26(31-20-14-12-2)25-22-24(32-34(9,10)27(3,4)5)16-18-28(25,23-29)17-15-21-33(6,7)8/h22-23,25-26H,11-14,16-20H2,1-10H3/t25-,28+/m0/s1
InChIKeyFITRRMORQMDNCE-LBNVMWSVSA-N
XLogP7.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.89
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibutoxymethyl)-1-(3-trimethylsilylprop-2-ynyl)cyclohex-3-ene-1-carbaldehyde?
The IUPAC name of (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibutoxymethyl)-1-(3-trimethylsilylprop-2-ynyl)cyclohex-3-ene-1-carbaldehyde (CID 11071257) is (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibutoxymethyl)-1-(3-trimethylsilylprop-2-ynyl)cyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibutoxymethyl)-1-(3-trimethylsilylprop-2-ynyl)cyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibutoxymethyl)-1-(3-trimethylsilylprop-2-ynyl)cyclohex-3-ene-1-carbaldehyde is CCCCOC(OCCCC)[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)CC[C@@]1(C=O)CC#C[Si](C)(C)C.
What is the InChIKey of (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibutoxymethyl)-1-(3-trimethylsilylprop-2-ynyl)cyclohex-3-ene-1-carbaldehyde?
The InChIKey is FITRRMORQMDNCE-LBNVMWSVSA-N. The full InChI is InChI=1S/C28H52O4Si2/c1-11-13-19-30-26(31-20-14-12-2)25-22-24(32-34(9,10)27(3,4)5)16-18-28(25,23-29)17-15-21-33(6,7)8/h22-23,25-26H,11-14,16-20H2,1-10H3/t25-,28+/m0/s1.
What are the key properties of (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibutoxymethyl)-1-(3-trimethylsilylprop-2-ynyl)cyclohex-3-ene-1-carbaldehyde?
(1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibutoxymethyl)-1-(3-trimethylsilylprop-2-ynyl)cyclohex-3-ene-1-carbaldehyde has a molecular weight of 508.89 g/mol, XLogP of 7.72, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dibutoxymethyl)-1-(3-trimethylsilylprop-2-ynyl)cyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 11071257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).