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

C25H48O4Si — CID 10388549

IUPAC(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-heptylcyclohexene-1-carbaldehyde
SMILESCCCCCCCC1=C(C=O)[C@H](C(OCC)OCC)[C@@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C25H48O4Si/c1-9-12-13-14-15-16-20-17-18-22(29-30(7,8)25(4,5)6)23(21(20)19-26)24(27-10-2)28-11-3/h19,22-24H,9-18H2,1-8H3/t22-,23-/m0/s1
InChIKeyPRKWCGVVPHWFJA-GOTSBHOMSA-N
MW440.74 g/mol
LogP7.04
Rot. Bonds14

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

(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-heptylcyclohexene-1-carbaldehyde (PubChem CID 10388549) has the molecular formula C25H48O4Si and a molecular weight of 440.74 g/mol. Its IUPAC name is (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-heptylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-heptylcyclohexene-1-carbaldehyde
PubChem CID10388549
Molecular FormulaC25H48O4Si
Molecular Weight440.74 g/mol
Exact Mass440.33
IUPAC Name(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-heptylcyclohexene-1-carbaldehyde
SMILESCCCCCCCC1=C(C=O)[C@H](C(OCC)OCC)[C@@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C25H48O4Si/c1-9-12-13-14-15-16-20-17-18-22(29-30(7,8)25(4,5)6)23(21(20)19-26)24(27-10-2)28-11-3/h19,22-24H,9-18H2,1-8H3/t22-,23-/m0/s1
InChIKeyPRKWCGVVPHWFJA-GOTSBHOMSA-N
XLogP7.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.74
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde
CID 10386182
(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-heptylcyclohexene-1-carbaldehyde?
The IUPAC name of (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-heptylcyclohexene-1-carbaldehyde (CID 10388549) is (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-heptylcyclohexene-1-carbaldehyde.
What is the SMILES notation for (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-heptylcyclohexene-1-carbaldehyde?
The canonical SMILES for (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-heptylcyclohexene-1-carbaldehyde is CCCCCCCC1=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)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-heptylcyclohexene-1-carbaldehyde?
The InChIKey is PRKWCGVVPHWFJA-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H48O4Si/c1-9-12-13-14-15-16-20-17-18-22(29-30(7,8)25(4,5)6)23(21(20)19-26)24(27-10-2)28-11-3/h19,22-24H,9-18H2,1-8H3/t22-,23-/m0/s1.
What are the key properties of (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-heptylcyclohexene-1-carbaldehyde?
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)-2-heptylcyclohexene-1-carbaldehyde has a molecular weight of 440.74 g/mol, XLogP of 7.04, 14 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-heptylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 10388549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).