(5S,6S)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde

C22H42O4Si — CID 10386182

IUPAC(5S,6S)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde
SMILESCCCCC1=C(C=O)[C@H](C(OCC)OCC)[C@@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C22H42O4Si/c1-9-12-13-17-14-15-19(26-27(7,8)22(4,5)6)20(18(17)16-23)21(24-10-2)25-11-3/h16,19-21H,9-15H2,1-8H3/t19-,20-/m0/s1
InChIKeyJODQJVRVWMFNRT-PMACEKPBSA-N
MW398.66 g/mol
LogP5.87
Rot. Bonds11

About (5S,6S)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde

(5S,6S)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde (PubChem CID 10386182) has the molecular formula C22H42O4Si and a molecular weight of 398.66 g/mol. Its IUPAC name is (5S,6S)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(5S,6S)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde
PubChem CID10386182
Molecular FormulaC22H42O4Si
Molecular Weight398.66 g/mol
Exact Mass398.29
IUPAC Name(5S,6S)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde
SMILESCCCCC1=C(C=O)[C@H](C(OCC)OCC)[C@@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C22H42O4Si/c1-9-12-13-17-14-15-19(26-27(7,8)22(4,5)6)20(18(17)16-23)21(24-10-2)25-11-3/h16,19-21H,9-15H2,1-8H3/t19-,20-/m0/s1
InChIKeyJODQJVRVWMFNRT-PMACEKPBSA-N
XLogP5.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 55.87
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

(5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(1-ethoxyethoxy)-2-methylcyclohexene-1-carbaldehyde
CID 173852187
(5S,6S)-2-butyl-6-(diethoxymethyl)-5-hydroxycyclohexene-1-carbaldehyde
CID 9971134
(5S,6S)-6-(diethoxymethyl)-2-heptyl-5-hydroxycyclohexene-1-carbaldehyde
CID 10019296
(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)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde
CID 10315366
(5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-octylcyclohexene-1-carbaldehyde
CID 10359934
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-heptylcyclohexene-1-carbaldehyde
CID 10388549
(5S,6S)-6-(diethoxymethyl)-5-hydroxy-2-pentylcyclohexene-1-carbaldehyde
CID 10424788
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-methylcyclohexene-1-carbaldehyde
CID 10428368
[(1R,2R)-2-(diethoxymethyl)-3-formyl-4-methylcyclohex-3-en-1-yl] acetate
CID 10859031

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde?
The IUPAC name of (5S,6S)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde (CID 10386182) is (5S,6S)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde.
What is the SMILES notation for (5S,6S)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde?
The canonical SMILES for (5S,6S)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde is CCCCC1=C(C=O)[C@H](C(OCC)OCC)[C@@H](O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of (5S,6S)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde?
The InChIKey is JODQJVRVWMFNRT-PMACEKPBSA-N. The full InChI is InChI=1S/C22H42O4Si/c1-9-12-13-17-14-15-19(26-27(7,8)22(4,5)6)20(18(17)16-23)21(24-10-2)25-11-3/h16,19-21H,9-15H2,1-8H3/t19-,20-/m0/s1.
What are the key properties of (5S,6S)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde?
(5S,6S)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde has a molecular weight of 398.66 g/mol, XLogP of 5.87, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde is sourced from PubChem (CID 10386182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).