[(1S,2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3-methoxycyclohexyl] acetate

C16H30O5Si — CID 134836940

IUPAC[(1S,2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3-methoxycyclohexyl] acetate
SMILESCO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)CC[C@@H]1C=O
InChIInChI=1S/C16H30O5Si/c1-11(18)20-13-9-8-12(10-17)14(19-5)15(13)21-22(6,7)16(2,3)4/h10,12-15H,8-9H2,1-7H3/t12-,13+,14-,15-/m1/s1
InChIKeyVEYJCENSPYZINK-LXTVHRRPSA-N
MW330.50 g/mol
LogP2.93
Rot. Bonds5

About [(1S,2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3-methoxycyclohexyl] acetate

[(1S,2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3-methoxycyclohexyl] acetate (PubChem CID 134836940) has the molecular formula C16H30O5Si and a molecular weight of 330.50 g/mol. Its IUPAC name is [(1S,2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3-methoxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3-methoxycyclohexyl] acetate
PubChem CID134836940
Molecular FormulaC16H30O5Si
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name[(1S,2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3-methoxycyclohexyl] acetate
SMILESCO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)CC[C@@H]1C=O
InChIInChI=1S/C16H30O5Si/c1-11(18)20-13-9-8-12(10-17)14(19-5)15(13)21-22(6,7)16(2,3)4/h10,12-15H,8-9H2,1-7H3/t12-,13+,14-,15-/m1/s1
InChIKeyVEYJCENSPYZINK-LXTVHRRPSA-N
XLogP2.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3-methoxycyclohexyl] acetate 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

methyl (1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexane-1-carboxylate
CID 10893326
methyl (1R,2S,3R,4R,5S)-2,3,4,5-tetraacetyloxycyclohexane-1-carboxylate
CID 139189958
(1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one
CID 11827413
[(1S,2R,3R,4S)-4-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl] acetate
CID 101576191
(1S,2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexane-1-carbaldehyde
CID 101576207
Galacturonic acid, TMS
CID 91753759
4-Acetoxy-3,5-bis(tert-butyldimethylsilyloxy)-2-hydroxymethylcyclohexanone
CID 19010980
methyl (1S,3R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 171461759
methyl (1R,3R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 171461761
(1S,2S,3R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one
CID 10601965
(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptane-3-carbaldehyde
CID 10762769
(1S,2S,3R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptane-3-carbaldehyde
CID 10810215

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3-methoxycyclohexyl] acetate?
The IUPAC name of [(1S,2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3-methoxycyclohexyl] acetate (CID 134836940) is [(1S,2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3-methoxycyclohexyl] acetate.
What is the SMILES notation for [(1S,2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3-methoxycyclohexyl] acetate?
The canonical SMILES for [(1S,2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3-methoxycyclohexyl] acetate is CO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)CC[C@@H]1C=O.
What is the InChIKey of [(1S,2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3-methoxycyclohexyl] acetate?
The InChIKey is VEYJCENSPYZINK-LXTVHRRPSA-N. The full InChI is InChI=1S/C16H30O5Si/c1-11(18)20-13-9-8-12(10-17)14(19-5)15(13)21-22(6,7)16(2,3)4/h10,12-15H,8-9H2,1-7H3/t12-,13+,14-,15-/m1/s1.
What are the key properties of [(1S,2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3-methoxycyclohexyl] acetate?
[(1S,2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3-methoxycyclohexyl] acetate has a molecular weight of 330.50 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3-methoxycyclohexyl] acetate is sourced from PubChem (CID 134836940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).