(1S,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde

C21H34O3Si — CID 134878258

IUPAC(1S,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](COCc2ccccc2)CC[C@@H]1C=O
InChIInChI=1S/C21H34O3Si/c1-21(2,3)25(4,5)24-20-13-18(11-12-19(20)14-22)16-23-15-17-9-7-6-8-10-17/h6-10,14,18-20H,11-13,15-16H2,1-5H3/t18-,19+,20+/m0/s1
InChIKeyRBAUDQPDLPDSSL-XUVXKRRUSA-N
MW362.59 g/mol
LogP5.21
Rot. Bonds7

About (1S,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde

(1S,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde (PubChem CID 134878258) has the molecular formula C21H34O3Si and a molecular weight of 362.59 g/mol. Its IUPAC name is (1S,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde
PubChem CID134878258
Molecular FormulaC21H34O3Si
Molecular Weight362.59 g/mol
Exact Mass362.23
IUPAC Name(1S,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](COCc2ccccc2)CC[C@@H]1C=O
InChIInChI=1S/C21H34O3Si/c1-21(2,3)25(4,5)24-20-13-18(11-12-19(20)14-22)16-23-15-17-9-7-6-8-10-17/h6-10,14,18-20H,11-13,15-16H2,1-5H3/t18-,19+,20+/m0/s1
InChIKeyRBAUDQPDLPDSSL-XUVXKRRUSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.59
LogP ≤ 55.21
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'}

Analyze (1S,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tetradecanal, 3-(phenylmethoxy)-, (3R)-
CID 10925205
3-Phenyl-3-(4-trimethylsilylbut-2-ynoxy)propanal
CID 101412812
(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanal
CID 11067249
(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 11717284
(2R,3S)-2-methyl-5-phenylmethoxy-3-triethylsilyloxypentanal
CID 10871420
(2S)-2-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal
CID 11080584
(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-2-phenylmethoxypent-4-enal
CID 11090574
(2R)-2-[(4R,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal
CID 11133853
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[dimethyl(phenyl)silyl]-4-phenylmethoxyocta-6,7-dienal
CID 11145458
(2S,3R)-2-methyl-7-phenylmethoxy-3-triethylsilyloxyheptanal
CID 11152745
2-[(2R,3S,6S)-3-methyl-6-[(E,2R)-6-methyl-2-phenylmethoxyhept-3-enyl]oxan-2-yl]acetaldehyde
CID 11164221
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylpropanal
CID 11334947

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde?
The IUPAC name of (1S,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde (CID 134878258) is (1S,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for (1S,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for (1S,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](COCc2ccccc2)CC[C@@H]1C=O.
What is the InChIKey of (1S,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde?
The InChIKey is RBAUDQPDLPDSSL-XUVXKRRUSA-N. The full InChI is InChI=1S/C21H34O3Si/c1-21(2,3)25(4,5)24-20-13-18(11-12-19(20)14-22)16-23-15-17-9-7-6-8-10-17/h6-10,14,18-20H,11-13,15-16H2,1-5H3/t18-,19+,20+/m0/s1.
What are the key properties of (1S,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde?
(1S,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde has a molecular weight of 362.59 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 134878258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).