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

C20H38O4Si — CID 10044695

IUPAC(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-ethylcyclohexene-1-carbaldehyde
SMILESCCOC(OCC)[C@H]1C(C=O)=C(CC)CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O4Si/c1-9-15-12-13-17(24-25(7,8)20(4,5)6)18(16(15)14-21)19(22-10-2)23-11-3/h14,17-19H,9-13H2,1-8H3/t17-,18-/m0/s1
InChIKeyCWUSWZQEZMSVQD-ROUUACIJSA-N
MW370.61 g/mol
LogP5.09
Rot. Bonds9

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

(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-ethylcyclohexene-1-carbaldehyde (PubChem CID 10044695) has the molecular formula C20H38O4Si and a molecular weight of 370.61 g/mol. Its IUPAC name is (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-ethylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-ethylcyclohexene-1-carbaldehyde
PubChem CID10044695
Molecular FormulaC20H38O4Si
Molecular Weight370.61 g/mol
Exact Mass370.25
IUPAC Name(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-ethylcyclohexene-1-carbaldehyde
SMILESCCOC(OCC)[C@H]1C(C=O)=C(CC)CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O4Si/c1-9-15-12-13-17(24-25(7,8)20(4,5)6)18(16(15)14-21)19(22-10-2)23-11-3/h14,17-19H,9-13H2,1-8H3/t17-,18-/m0/s1
InChIKeyCWUSWZQEZMSVQD-ROUUACIJSA-N
XLogP5.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.61
LogP ≤ 55.09
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-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)-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)-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)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-ethylcyclohexene-1-carbaldehyde?
The IUPAC name of (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-ethylcyclohexene-1-carbaldehyde (CID 10044695) is (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-ethylcyclohexene-1-carbaldehyde.
What is the SMILES notation for (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-ethylcyclohexene-1-carbaldehyde?
The canonical SMILES for (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-ethylcyclohexene-1-carbaldehyde is CCOC(OCC)[C@H]1C(C=O)=C(CC)CC[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)-2-ethylcyclohexene-1-carbaldehyde?
The InChIKey is CWUSWZQEZMSVQD-ROUUACIJSA-N. The full InChI is InChI=1S/C20H38O4Si/c1-9-15-12-13-17(24-25(7,8)20(4,5)6)18(16(15)14-21)19(22-10-2)23-11-3/h14,17-19H,9-13H2,1-8H3/t17-,18-/m0/s1.
What are the key properties of (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-ethylcyclohexene-1-carbaldehyde?
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-ethylcyclohexene-1-carbaldehyde has a molecular weight of 370.61 g/mol, XLogP of 5.09, 9 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)-2-ethylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 10044695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).