(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;tritium monohydride

C13H28BO4P3 — CID 90755799

About (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;tritium monohydride

(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;tritium monohydride (PubChem CID 90755799) has the molecular formula C13H28BO4P3 and a molecular weight of 354.11 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;tritium monohydride.

Molecular Properties

• Compound Name: (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;tritium monohydride
• PubChem CID: 90755799
• Molecular Formula: C13H28BO4P3
• Molecular Weight: 354.11 g/mol
• Exact Mass: 354.14
• IUPAC Name: (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;tritium monohydride
• SMILES: CCC[C@H](CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OB(P)P)OP.[H][3H]
• InChI: InChI=1S/C13H26BO4P3.H2/c1-2-3-8(18-21)4-5-9-10-6-13(15)16-11(10)7-12(9)17-14(19)20;/h8-12H,2-7,19-21H2,1H3;1H/t8-,9-,10-,11+,12-;/m1./s1/i;1+2
• InChIKey: QTTVCMYFPCRPTA-QFUBTTBESA-N
• XLogP: 3.06
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.11
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;tritium monohydride?

The IUPAC name of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;tritium monohydride (CID 90755799) is (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;tritium monohydride.

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

The canonical SMILES for (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;tritium monohydride is CCC[C@H](CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OB(P)P)OP.[H][3H].

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

The InChIKey is QTTVCMYFPCRPTA-QFUBTTBESA-N. The full InChI is InChI=1S/C13H26BO4P3.H2/c1-2-3-8(18-21)4-5-9-10-6-13(15)16-11(10)7-12(9)17-14(19)20;/h8-12H,2-7,19-21H2,1H3;1H/t8-,9-,10-,11+,12-;/m1./s1/i;1+2.

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

(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;tritium monohydride has a molecular weight of 354.11 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;tritium monohydride is sourced from PubChem (CID 90755799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).