(1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-4-(2-phenylmethoxypropan-2-yl)cyclohexane-1-carbaldehyde

C25H42O3Si — CID 11048036

IUPAC(1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-4-(2-phenylmethoxypropan-2-yl)cyclohexane-1-carbaldehyde
SMILESCC(C)(OCc1ccccc1)[C@H]1CC[C@](C)(C=O)[C@@H](CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C25H42O3Si/c1-23(2,3)29(7,8)28-18-22-16-21(14-15-25(22,6)19-26)24(4,5)27-17-20-12-10-9-11-13-20/h9-13,19,21-22H,14-18H2,1-8H3/t21-,22+,25+/m0/s1
InChIKeyHKYSGVGDRJUZOZ-SGIRGMQISA-N
MW418.69 g/mol
LogP6.63
Rot. Bonds8

About (1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-4-(2-phenylmethoxypropan-2-yl)cyclohexane-1-carbaldehyde

(1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-4-(2-phenylmethoxypropan-2-yl)cyclohexane-1-carbaldehyde (PubChem CID 11048036) has the molecular formula C25H42O3Si and a molecular weight of 418.69 g/mol. Its IUPAC name is (1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-4-(2-phenylmethoxypropan-2-yl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-4-(2-phenylmethoxypropan-2-yl)cyclohexane-1-carbaldehyde
PubChem CID11048036
Molecular FormulaC25H42O3Si
Molecular Weight418.69 g/mol
Exact Mass418.29
IUPAC Name(1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-4-(2-phenylmethoxypropan-2-yl)cyclohexane-1-carbaldehyde
SMILESCC(C)(OCc1ccccc1)[C@H]1CC[C@](C)(C=O)[C@@H](CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C25H42O3Si/c1-23(2,3)29(7,8)28-18-22-16-21(14-15-25(22,6)19-26)24(4,5)27-17-20-12-10-9-11-13-20/h9-13,19,21-22H,14-18H2,1-8H3/t21-,22+,25+/m0/s1
InChIKeyHKYSGVGDRJUZOZ-SGIRGMQISA-N
XLogP6.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.69
LogP ≤ 56.63
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-4-(2-phenylmethoxypropan-2-yl)cyclohexane-1-carbaldehyde?
The IUPAC name of (1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-4-(2-phenylmethoxypropan-2-yl)cyclohexane-1-carbaldehyde (CID 11048036) is (1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-4-(2-phenylmethoxypropan-2-yl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for (1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-4-(2-phenylmethoxypropan-2-yl)cyclohexane-1-carbaldehyde?
The canonical SMILES for (1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-4-(2-phenylmethoxypropan-2-yl)cyclohexane-1-carbaldehyde is CC(C)(OCc1ccccc1)[C@H]1CC[C@](C)(C=O)[C@@H](CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-4-(2-phenylmethoxypropan-2-yl)cyclohexane-1-carbaldehyde?
The InChIKey is HKYSGVGDRJUZOZ-SGIRGMQISA-N. The full InChI is InChI=1S/C25H42O3Si/c1-23(2,3)29(7,8)28-18-22-16-21(14-15-25(22,6)19-26)24(4,5)27-17-20-12-10-9-11-13-20/h9-13,19,21-22H,14-18H2,1-8H3/t21-,22+,25+/m0/s1.
What are the key properties of (1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-4-(2-phenylmethoxypropan-2-yl)cyclohexane-1-carbaldehyde?
(1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-4-(2-phenylmethoxypropan-2-yl)cyclohexane-1-carbaldehyde has a molecular weight of 418.69 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-4-(2-phenylmethoxypropan-2-yl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 11048036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).