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

C20H38O5Si — CID 10715212

IUPACethyl (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@@H]1O[C@H](COCCCO[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C20H38O5Si/c1-7-23-18(21)20-11-8-10-17(20)25-16(14-20)15-22-12-9-13-24-26(5,6)19(2,3)4/h16-17H,7-15H2,1-6H3/t16-,17-,20+/m0/s1
InChIKeyWKFIVDNECCVGGN-ABSDTBQOSA-N
MW386.61 g/mol
LogP4.31
Rot. Bonds9

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

ethyl (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate (PubChem CID 10715212) has the molecular formula C20H38O5Si and a molecular weight of 386.61 g/mol. Its IUPAC name is ethyl (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate
PubChem CID10715212
Molecular FormulaC20H38O5Si
Molecular Weight386.61 g/mol
Exact Mass386.25
IUPAC Nameethyl (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@@H]1O[C@H](COCCCO[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C20H38O5Si/c1-7-23-18(21)20-11-8-10-17(20)25-16(14-20)15-22-12-9-13-24-26(5,6)19(2,3)4/h16-17H,7-15H2,1-6H3/t16-,17-,20+/m0/s1
InChIKeyWKFIVDNECCVGGN-ABSDTBQOSA-N
XLogP4.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.61
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate?
The IUPAC name of ethyl (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate (CID 10715212) is ethyl (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate.
What is the SMILES notation for ethyl (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate?
The canonical SMILES for ethyl (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate is CCOC(=O)[C@@]12CCC[C@@H]1O[C@H](COCCCO[Si](C)(C)C(C)(C)C)C2.
What is the InChIKey of ethyl (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate?
The InChIKey is WKFIVDNECCVGGN-ABSDTBQOSA-N. The full InChI is InChI=1S/C20H38O5Si/c1-7-23-18(21)20-11-8-10-17(20)25-16(14-20)15-22-12-9-13-24-26(5,6)19(2,3)4/h16-17H,7-15H2,1-6H3/t16-,17-,20+/m0/s1.
What are the key properties of ethyl (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate?
ethyl (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate has a molecular weight of 386.61 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate is sourced from PubChem (CID 10715212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).