(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde

C18H34O4Si — CID 10315366

IUPAC(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde
SMILESCCOC(OCC)[C@H]1C(C=O)=CCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O4Si/c1-8-20-17(21-9-2)16-14(13-19)11-10-12-15(16)22-23(6,7)18(3,4)5/h11,13,15-17H,8-10,12H2,1-7H3/t15-,16-/m0/s1
InChIKeyBTOCWJLMZBOIIU-HOTGVXAUSA-N
MW342.55 g/mol
LogP4.31
Rot. Bonds8

About (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde

(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde (PubChem CID 10315366) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde
PubChem CID10315366
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Name(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde
SMILESCCOC(OCC)[C@H]1C(C=O)=CCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O4Si/c1-8-20-17(21-9-2)16-14(13-19)11-10-12-15(16)22-23(6,7)18(3,4)5/h11,13,15-17H,8-10,12H2,1-7H3/t15-,16-/m0/s1
InChIKeyBTOCWJLMZBOIIU-HOTGVXAUSA-N
XLogP4.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aS)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-5-carbaldehyde
CID 90019128
(5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(1-ethoxyethoxy)-2-methylcyclohexene-1-carbaldehyde
CID 173852187
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-ethylcyclohexene-1-carbaldehyde
CID 10044695
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-pentylcyclohexene-1-carbaldehyde
CID 10070298
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-octylcyclohexene-1-carbaldehyde
CID 10253469
(5S,6S)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde
CID 10386182
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-heptylcyclohexene-1-carbaldehyde
CID 10388549
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-methylcyclohexene-1-carbaldehyde
CID 10428368
(2Z,10E)-2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]dodeca-2,10-dienal
CID 10874297
(5S)-5-[(E,7R)-8-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-3,7-dimethyloct-2-enyl]-5-methylcyclopentene-1-carbaldehyde
CID 101372772
(1E)-1-[(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-formyl-6-methylcyclohex-2-en-1-yl]oxybuta-1,3-diene-1,3-diolate
CID 177389563

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde?
The IUPAC name of (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde (CID 10315366) is (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde.
What is the SMILES notation for (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde?
The canonical SMILES for (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde is CCOC(OCC)[C@H]1C(C=O)=CCC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde?
The InChIKey is BTOCWJLMZBOIIU-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H34O4Si/c1-8-20-17(21-9-2)16-14(13-19)11-10-12-15(16)22-23(6,7)18(3,4)5/h11,13,15-17H,8-10,12H2,1-7H3/t15-,16-/m0/s1.
What are the key properties of (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde?
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde has a molecular weight of 342.55 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde is sourced from PubChem (CID 10315366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).