(1S,2S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalene-1-carbaldehyde

C24H42O5Si — CID 22852554

IUPAC(1S,2S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalene-1-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OCCOCCC1=C[C@@H]2C[C@H](OC3CCCCO3)[C@@H](C=O)[C@@H]2C1
InChIInChI=1S/C24H42O5Si/c1-24(2,3)30(4,5)28-13-12-26-11-9-18-14-19-16-22(21(17-25)20(19)15-18)29-23-8-6-7-10-27-23/h14,17,19-23H,6-13,15-16H2,1-5H3/t19-,20-,21+,22+,23?/m1/s1
InChIKeyQUKRNSMKUOVZKV-VBRJGFDYSA-N
MW438.68 g/mol
LogP5.11
Rot. Bonds10

About (1S,2S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalene-1-carbaldehyde

(1S,2S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalene-1-carbaldehyde (PubChem CID 22852554) has the molecular formula C24H42O5Si and a molecular weight of 438.68 g/mol. Its IUPAC name is (1S,2S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalene-1-carbaldehyde
PubChem CID22852554
Molecular FormulaC24H42O5Si
Molecular Weight438.68 g/mol
Exact Mass438.28
IUPAC Name(1S,2S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalene-1-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OCCOCCC1=C[C@@H]2C[C@H](OC3CCCCO3)[C@@H](C=O)[C@@H]2C1
InChIInChI=1S/C24H42O5Si/c1-24(2,3)30(4,5)28-13-12-26-11-9-18-14-19-16-22(21(17-25)20(19)15-18)29-23-8-6-7-10-27-23/h14,17,19-23H,6-13,15-16H2,1-5H3/t19-,20-,21+,22+,23?/m1/s1
InChIKeyQUKRNSMKUOVZKV-VBRJGFDYSA-N
XLogP5.11
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.68
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalene-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalene-1-carbaldehyde?
The IUPAC name of (1S,2S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalene-1-carbaldehyde (CID 22852554) is (1S,2S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalene-1-carbaldehyde.
What is the SMILES notation for (1S,2S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalene-1-carbaldehyde?
The canonical SMILES for (1S,2S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalene-1-carbaldehyde is CC(C)(C)[Si](C)(C)OCCOCCC1=C[C@@H]2C[C@H](OC3CCCCO3)[C@@H](C=O)[C@@H]2C1.
What is the InChIKey of (1S,2S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalene-1-carbaldehyde?
The InChIKey is QUKRNSMKUOVZKV-VBRJGFDYSA-N. The full InChI is InChI=1S/C24H42O5Si/c1-24(2,3)30(4,5)28-13-12-26-11-9-18-14-19-16-22(21(17-25)20(19)15-18)29-23-8-6-7-10-27-23/h14,17,19-23H,6-13,15-16H2,1-5H3/t19-,20-,21+,22+,23?/m1/s1.
What are the key properties of (1S,2S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalene-1-carbaldehyde?
(1S,2S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalene-1-carbaldehyde has a molecular weight of 438.68 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aR,6aR)-5-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]-2-(oxan-2-yloxy)-1,2,3,3a,6,6a-hexahydropentalene-1-carbaldehyde is sourced from PubChem (CID 22852554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).