(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

C34H38O4SSi — CID 66999881

About (3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (PubChem CID 66999881) has the molecular formula C34H38O4SSi and a molecular weight of 570.83 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-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-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
• PubChem CID: 66999881
• Molecular Formula: C34H38O4SSi
• Molecular Weight: 570.83 g/mol
• Exact Mass: 570.23
• IUPAC Name: (3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
• SMILES: CC(C)(C)[Si](O[C@H](C=C[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1O)c1cc2ccccc2s1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H38O4SSi/c1-34(2,3)40(24-13-6-4-7-14-24,25-15-8-5-9-16-25)38-29(32-20-23-12-10-11-17-31(23)39-32)19-18-26-27-21-33(36)37-30(27)22-28(26)35/h4-20,26-30,33,35-36H,21-22H2,1-3H3/t26-,27-,28-,29-,30+,33?/m1/s1
• InChIKey: HADQGLMDSWTTCW-LFPNZXLMSA-N
• XLogP: 6.18
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.83
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-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-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (CID 66999881) is (3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-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-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-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-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is CC(C)(C)[Si](O[C@H](C=C[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1O)c1cc2ccccc2s1)(c1ccccc1)c1ccccc1.

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

The InChIKey is HADQGLMDSWTTCW-LFPNZXLMSA-N. The full InChI is InChI=1S/C34H38O4SSi/c1-34(2,3)40(24-13-6-4-7-14-24,25-15-8-5-9-16-25)38-29(32-20-23-12-10-11-17-31(23)39-32)19-18-26-27-21-33(36)37-30(27)22-28(26)35/h4-20,26-30,33,35-36H,21-22H2,1-3H3/t26-,27-,28-,29-,30+,33?/m1/s1.

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

(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol has a molecular weight of 570.83 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is sourced from PubChem (CID 66999881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).