(2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbaldehyde

C18H34O4Si — CID 10497521

IUPAC(2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OCCCOC[C@@H]1C[C@]2(C=O)CCC[C@@H]2O1
InChIInChI=1S/C18H34O4Si/c1-17(2,3)23(4,5)21-11-7-10-20-13-15-12-18(14-19)9-6-8-16(18)22-15/h14-16H,6-13H2,1-5H3/t15-,16-,18-/m0/s1
InChIKeySKALLXMIIBDZAR-BQFCYCMXSA-N
MW342.55 g/mol
LogP3.94
Rot. Bonds8

About (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbaldehyde

(2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbaldehyde (PubChem CID 10497521) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbaldehyde.

Molecular Properties

Compound Name(2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbaldehyde
PubChem CID10497521
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Name(2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OCCCOC[C@@H]1C[C@]2(C=O)CCC[C@@H]2O1
InChIInChI=1S/C18H34O4Si/c1-17(2,3)23(4,5)21-11-7-10-20-13-15-12-18(14-19)9-6-8-16(18)22-15/h14-16H,6-13H2,1-5H3/t15-,16-,18-/m0/s1
InChIKeySKALLXMIIBDZAR-BQFCYCMXSA-N
XLogP3.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 53.94
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'}

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Related Compounds

ethyl (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate
CID 10715212
(3aR,5S,6R,6aR)-6-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carbaldehyde
CID 10884992

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbaldehyde?
The IUPAC name of (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbaldehyde (CID 10497521) is (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbaldehyde.
What is the SMILES notation for (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbaldehyde?
The canonical SMILES for (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbaldehyde is CC(C)(C)[Si](C)(C)OCCCOC[C@@H]1C[C@]2(C=O)CCC[C@@H]2O1.
What is the InChIKey of (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbaldehyde?
The InChIKey is SKALLXMIIBDZAR-BQFCYCMXSA-N. The full InChI is InChI=1S/C18H34O4Si/c1-17(2,3)23(4,5)21-11-7-10-20-13-15-12-18(14-19)9-6-8-16(18)22-15/h14-16H,6-13H2,1-5H3/t15-,16-,18-/m0/s1.
What are the key properties of (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbaldehyde?
(2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbaldehyde has a molecular weight of 342.55 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbaldehyde is sourced from PubChem (CID 10497521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).