methyl (3aR,4S,5S,6aR)-4-[8-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate

C23H42O5Si — CID 70525382

IUPACmethyl (3aR,4S,5S,6aR)-4-[8-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2OC(O)C[C@@H]2[C@@H]1C=CCCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O5Si/c1-23(2,3)29(5,6)27-14-12-10-8-7-9-11-13-17-18-16-21(24)28-20(18)15-19(17)22(25)26-4/h11,13,17-21,24H,7-10,12,14-16H2,1-6H3/t17-,18+,19-,20+,21?/m0/s1
InChIKeyHEWLXFUVTWWHKL-JFROBXPVSA-N
MW426.67 g/mol
LogP5.05
Rot. Bonds10

About methyl (3aR,4S,5S,6aR)-4-[8-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate

methyl (3aR,4S,5S,6aR)-4-[8-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate (PubChem CID 70525382) has the molecular formula C23H42O5Si and a molecular weight of 426.67 g/mol. Its IUPAC name is methyl (3aR,4S,5S,6aR)-4-[8-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,5S,6aR)-4-[8-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate
PubChem CID70525382
Molecular FormulaC23H42O5Si
Molecular Weight426.67 g/mol
Exact Mass426.28
IUPAC Namemethyl (3aR,4S,5S,6aR)-4-[8-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2OC(O)C[C@@H]2[C@@H]1C=CCCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H42O5Si/c1-23(2,3)29(5,6)27-14-12-10-8-7-9-11-13-17-18-16-21(24)28-20(18)15-19(17)22(25)26-4/h11,13,17-21,24H,7-10,12,14-16H2,1-6H3/t17-,18+,19-,20+,21?/m0/s1
InChIKeyHEWLXFUVTWWHKL-JFROBXPVSA-N
XLogP5.05
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.67
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,5S,6aR)-4-[8-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,5S,6aR)-4-[8-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate?
The IUPAC name of methyl (3aR,4S,5S,6aR)-4-[8-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate (CID 70525382) is methyl (3aR,4S,5S,6aR)-4-[8-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate.
What is the SMILES notation for methyl (3aR,4S,5S,6aR)-4-[8-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate?
The canonical SMILES for methyl (3aR,4S,5S,6aR)-4-[8-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate is COC(=O)[C@H]1C[C@H]2OC(O)C[C@@H]2[C@@H]1C=CCCCCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3aR,4S,5S,6aR)-4-[8-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate?
The InChIKey is HEWLXFUVTWWHKL-JFROBXPVSA-N. The full InChI is InChI=1S/C23H42O5Si/c1-23(2,3)29(5,6)27-14-12-10-8-7-9-11-13-17-18-16-21(24)28-20(18)15-19(17)22(25)26-4/h11,13,17-21,24H,7-10,12,14-16H2,1-6H3/t17-,18+,19-,20+,21?/m0/s1.
What are the key properties of methyl (3aR,4S,5S,6aR)-4-[8-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate?
methyl (3aR,4S,5S,6aR)-4-[8-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate has a molecular weight of 426.67 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,5S,6aR)-4-[8-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylate is sourced from PubChem (CID 70525382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).