(3aR,4Z,6R,9S,9aR)-9-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione

C32H42O4Si — CID 11827438

About (3aR,4Z,6R,9S,9aR)-9-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione

(3aR,4Z,6R,9S,9aR)-9-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione (PubChem CID 11827438) has the molecular formula C32H42O4Si and a molecular weight of 518.77 g/mol. Its IUPAC name is (3aR,4Z,6R,9S,9aR)-9-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione.

Molecular Properties

• Compound Name: (3aR,4Z,6R,9S,9aR)-9-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione
• PubChem CID: 11827438
• Molecular Formula: C32H42O4Si
• Molecular Weight: 518.77 g/mol
• Exact Mass: 518.29
• IUPAC Name: (3aR,4Z,6R,9S,9aR)-9-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione
• SMILES: C[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1C(=O)C[C@@H](C)/C=C\[C@H]2C(=O)OC[C@H]12
• InChI: InChI=1S/C32H42O4Si/c1-23-18-19-27-28(22-35-31(27)34)30(29(33)21-23)24(2)13-12-20-36-37(32(3,4)5,25-14-8-6-9-15-25)26-16-10-7-11-17-26/h6-11,14-19,23-24,27-28,30H,12-13,20-22H2,1-5H3/b19-18-/t23-,24+,27+,28-,30-/m0/s1
• InChIKey: WHALGWAIVCJURO-JYTVUAOMSA-N
• XLogP: 5.55
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.77
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4Z,6R,9S,9aR)-9-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione?

The IUPAC name of (3aR,4Z,6R,9S,9aR)-9-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione (CID 11827438) is (3aR,4Z,6R,9S,9aR)-9-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione.

What is the SMILES notation for (3aR,4Z,6R,9S,9aR)-9-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione?

The canonical SMILES for (3aR,4Z,6R,9S,9aR)-9-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione is C[C@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1C(=O)C[C@@H](C)/C=C\[C@H]2C(=O)OC[C@H]12.

What is the InChIKey of (3aR,4Z,6R,9S,9aR)-9-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione?

The InChIKey is WHALGWAIVCJURO-JYTVUAOMSA-N. The full InChI is InChI=1S/C32H42O4Si/c1-23-18-19-27-28(22-35-31(27)34)30(29(33)21-23)24(2)13-12-20-36-37(32(3,4)5,25-14-8-6-9-15-25)26-16-10-7-11-17-26/h6-11,14-19,23-24,27-28,30H,12-13,20-22H2,1-5H3/b19-18-/t23-,24+,27+,28-,30-/m0/s1.

What are the key properties of (3aR,4Z,6R,9S,9aR)-9-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione?

(3aR,4Z,6R,9S,9aR)-9-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione has a molecular weight of 518.77 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4Z,6R,9S,9aR)-9-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-6-methyl-1,3a,6,7,9,9a-hexahydrocycloocta[c]furan-3,8-dione is sourced from PubChem (CID 11827438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).