2-[(1S,2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]acetaldehyde

C20H38O2Si — CID 45101635

IUPAC2-[(1S,2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]acetaldehyde
SMILESCC(C)=C1CC[C@H](C)[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@H]1CC=O
InChIInChI=1S/C20H38O2Si/c1-15(2)17-11-10-16(3)20(7,18(17)12-13-21)14-22-23(8,9)19(4,5)6/h13,16,18H,10-12,14H2,1-9H3/t16-,18-,20-/m0/s1
InChIKeyHFEARNLIGSJJNV-QRFRQXIXSA-N
MW338.61 g/mol
LogP5.99
Rot. Bonds5

About 2-[(1S,2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]acetaldehyde

2-[(1S,2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]acetaldehyde (PubChem CID 45101635) has the molecular formula C20H38O2Si and a molecular weight of 338.61 g/mol. Its IUPAC name is 2-[(1S,2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]acetaldehyde
PubChem CID45101635
Molecular FormulaC20H38O2Si
Molecular Weight338.61 g/mol
Exact Mass338.26
IUPAC Name2-[(1S,2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]acetaldehyde
SMILESCC(C)=C1CC[C@H](C)[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@H]1CC=O
InChIInChI=1S/C20H38O2Si/c1-15(2)17-11-10-16(3)20(7,18(17)12-13-21)14-22-23(8,9)19(4,5)6/h13,16,18H,10-12,14H2,1-9H3/t16-,18-,20-/m0/s1
InChIKeyHFEARNLIGSJJNV-QRFRQXIXSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.61
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(1S,2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]acetaldehyde?
The IUPAC name of 2-[(1S,2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]acetaldehyde (CID 45101635) is 2-[(1S,2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]acetaldehyde.
What is the SMILES notation for 2-[(1S,2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]acetaldehyde?
The canonical SMILES for 2-[(1S,2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]acetaldehyde is CC(C)=C1CC[C@H](C)[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@H]1CC=O.
What is the InChIKey of 2-[(1S,2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]acetaldehyde?
The InChIKey is HFEARNLIGSJJNV-QRFRQXIXSA-N. The full InChI is InChI=1S/C20H38O2Si/c1-15(2)17-11-10-16(3)20(7,18(17)12-13-21)14-22-23(8,9)19(4,5)6/h13,16,18H,10-12,14H2,1-9H3/t16-,18-,20-/m0/s1.
What are the key properties of 2-[(1S,2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]acetaldehyde?
2-[(1S,2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]acetaldehyde has a molecular weight of 338.61 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]acetaldehyde is sourced from PubChem (CID 45101635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).