(3aR,4R,5R,6aS)-4-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

C24H38O4Si — CID 67006846

About (3aR,4R,5R,6aS)-4-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

(3aR,4R,5R,6aS)-4-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (PubChem CID 67006846) has the molecular formula C24H38O4Si and a molecular weight of 418.65 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.

Molecular Properties

• Compound Name: (3aR,4R,5R,6aS)-4-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
• PubChem CID: 67006846
• Molecular Formula: C24H38O4Si
• Molecular Weight: 418.65 g/mol
• Exact Mass: 418.25
• IUPAC Name: (3aR,4R,5R,6aS)-4-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
• SMILES: CC(C)(C)[Si](C)(C)O/C(=C/CCCc1ccccc1)[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1O
• InChI: InChI=1S/C24H38O4Si/c1-24(2,3)29(4,5)28-20(14-10-9-13-17-11-7-6-8-12-17)23-18-15-22(26)27-21(18)16-19(23)25/h6-8,11-12,14,18-19,21-23,25-26H,9-10,13,15-16H2,1-5H3/b20-14+/t18-,19+,21-,22?,23+/m0/s1
• InChIKey: XZGRAMJCPQTDMF-AOLRXOAZSA-N
• XLogP: 5.02
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.65
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?

The IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (CID 67006846) is (3aR,4R,5R,6aS)-4-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.

What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?

The canonical SMILES for (3aR,4R,5R,6aS)-4-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is CC(C)(C)[Si](C)(C)O/C(=C/CCCc1ccccc1)[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1O.

What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?

The InChIKey is XZGRAMJCPQTDMF-AOLRXOAZSA-N. The full InChI is InChI=1S/C24H38O4Si/c1-24(2,3)29(4,5)28-20(14-10-9-13-17-11-7-6-8-12-17)23-18-15-22(26)27-21(18)16-19(23)25/h6-8,11-12,14,18-19,21-23,25-26H,9-10,13,15-16H2,1-5H3/b20-14+/t18-,19+,21-,22?,23+/m0/s1.

What are the key properties of (3aR,4R,5R,6aS)-4-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?

(3aR,4R,5R,6aS)-4-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol has a molecular weight of 418.65 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,5R,6aS)-4-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is sourced from PubChem (CID 67006846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).