(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol;bis(tritium monohydride)

C36H59BO8P4 — CID 159264597

About (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol;bis(tritium monohydride)

(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol;bis(tritium monohydride) (PubChem CID 159264597) has the molecular formula C36H59BO8P4 and a molecular weight of 758.58 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol;bis(tritium monohydride).

Molecular Properties

• Compound Name: (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol;bis(tritium monohydride)
• PubChem CID: 159264597
• Molecular Formula: C36H59BO8P4
• Molecular Weight: 758.58 g/mol
• Exact Mass: 758.34
• IUPAC Name: (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol;bis(tritium monohydride)
• SMILES: O=C1C[C@@H]2[C@@H](CC[C@H](CCc3ccccc3)OP)[C@H](OB(P)P)C[C@@H]2O1.OC1C[C@@H]2[C@@H](CC[C@H](CCc3ccccc3)OP)[C@H](O)C[C@@H]2O1.[H][3H].[H][3H]
• InChI: InChI=1S/C18H28BO4P3.C18H27O4P.2H2/c20-18-10-15-14(17(22-19(24)25)11-16(15)21-18)9-8-13(23-26)7-6-12-4-2-1-3-5-12;19-16-11-17-15(10-18(20)21-17)14(16)9-8-13(22-23)7-6-12-4-2-1-3-5-12;;/h1-5,13-17H,6-11,24-26H2;1-5,13-20H,6-11,23H2;2*1H/t13-,14+,15+,16-,17+;13-,14+,15+,16+,17-,18?;;/m00../s1/i;;2*1+2
• InChIKey: KWYAXXXBRVUBOX-BEPWXWDDSA-N
• XLogP: 6.82
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.58
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol;bis(tritium monohydride)?

The IUPAC name of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol;bis(tritium monohydride) (CID 159264597) is (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol;bis(tritium monohydride).

What is the SMILES notation for (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol;bis(tritium monohydride)?

The canonical SMILES for (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol;bis(tritium monohydride) is O=C1C[C@@H]2[C@@H](CC[C@H](CCc3ccccc3)OP)[C@H](OB(P)P)C[C@@H]2O1.OC1C[C@@H]2[C@@H](CC[C@H](CCc3ccccc3)OP)[C@H](O)C[C@@H]2O1.[H][3H].[H][3H].

What is the InChIKey of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol;bis(tritium monohydride)?

The InChIKey is KWYAXXXBRVUBOX-BEPWXWDDSA-N. The full InChI is InChI=1S/C18H28BO4P3.C18H27O4P.2H2/c20-18-10-15-14(17(22-19(24)25)11-16(15)21-18)9-8-13(23-26)7-6-12-4-2-1-3-5-12;19-16-11-17-15(10-18(20)21-17)14(16)9-8-13(22-23)7-6-12-4-2-1-3-5-12;;/h1-5,13-17H,6-11,24-26H2;1-5,13-20H,6-11,23H2;2*1H/t13-,14+,15+,16-,17+;13-,14+,15+,16+,17-,18?;;/m00../s1/i;;2*1+2.

What are the key properties of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol;bis(tritium monohydride)?

(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol;bis(tritium monohydride) has a molecular weight of 758.58 g/mol, XLogP of 6.82, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol;bis(tritium monohydride) is sourced from PubChem (CID 159264597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).