(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde

C20H36O3Si — CID 142416103

IUPAC(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde
SMILESC=C(C)[C@H]1CC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@](C=O)(CC(C)=O)C1
InChIInChI=1S/C20H36O3Si/c1-15(2)17-9-10-18(13-23-24(7,8)19(4,5)6)20(12-17,14-21)11-16(3)22/h14,17-18H,1,9-13H2,2-8H3/t17-,18+,20-/m0/s1
InChIKeyKOSYXLRGZQPTQU-NSHGMRRFSA-N
MW352.59 g/mol
LogP5.16
Rot. Bonds7

About (1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde

(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde (PubChem CID 142416103) has the molecular formula C20H36O3Si and a molecular weight of 352.59 g/mol. Its IUPAC name is (1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde
PubChem CID142416103
Molecular FormulaC20H36O3Si
Molecular Weight352.59 g/mol
Exact Mass352.24
IUPAC Name(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde
SMILESC=C(C)[C@H]1CC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@](C=O)(CC(C)=O)C1
InChIInChI=1S/C20H36O3Si/c1-15(2)17-9-10-18(13-23-24(7,8)19(4,5)6)20(12-17,14-21)11-16(3)22/h14,17-18H,1,9-13H2,2-8H3/t17-,18+,20-/m0/s1
InChIKeyKOSYXLRGZQPTQU-NSHGMRRFSA-N
XLogP5.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.59
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde?
The IUPAC name of (1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde (CID 142416103) is (1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde.
What is the SMILES notation for (1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde?
The canonical SMILES for (1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde is C=C(C)[C@H]1CC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@](C=O)(CC(C)=O)C1.
What is the InChIKey of (1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde?
The InChIKey is KOSYXLRGZQPTQU-NSHGMRRFSA-N. The full InChI is InChI=1S/C20H36O3Si/c1-15(2)17-9-10-18(13-23-24(7,8)19(4,5)6)20(12-17,14-21)11-16(3)22/h14,17-18H,1,9-13H2,2-8H3/t17-,18+,20-/m0/s1.
What are the key properties of (1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde?
(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde has a molecular weight of 352.59 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 142416103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).