(3S,8aR)-5-methyl-3-oxo-3-tetradecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one

C21H37O6P — CID 162932585

About (3S,8aR)-5-methyl-3-oxo-3-tetradecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one

(3S,8aR)-5-methyl-3-oxo-3-tetradecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one (PubChem CID 162932585) has the molecular formula C21H37O6P and a molecular weight of 416.50 g/mol. Its IUPAC name is (3S,8aR)-5-methyl-3-oxo-3-tetradecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one.

Molecular Properties

• Compound Name: (3S,8aR)-5-methyl-3-oxo-3-tetradecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
• PubChem CID: 162932585
• Molecular Formula: C21H37O6P
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.23
• IUPAC Name: (3S,8aR)-5-methyl-3-oxo-3-tetradecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
• SMILES: CCCCCCCCCCCCCCO[P@@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1
• InChI: InChI=1S/C21H37O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-25-28(23)26-17-19-16-24-21(22)20(19)18(2)27-28/h19H,3-17H2,1-2H3/t19-,28+/m1/s1
• InChIKey: YNKNWOLTEQUDMB-GDJIYFAZSA-N
• XLogP: 6.31
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-5-methyl-3-oxo-3-tetradecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?

The IUPAC name of (3S,8aR)-5-methyl-3-oxo-3-tetradecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one (CID 162932585) is (3S,8aR)-5-methyl-3-oxo-3-tetradecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one.

What is the SMILES notation for (3S,8aR)-5-methyl-3-oxo-3-tetradecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?

The canonical SMILES for (3S,8aR)-5-methyl-3-oxo-3-tetradecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one is CCCCCCCCCCCCCCO[P@@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1.

What is the InChIKey of (3S,8aR)-5-methyl-3-oxo-3-tetradecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?

The InChIKey is YNKNWOLTEQUDMB-GDJIYFAZSA-N. The full InChI is InChI=1S/C21H37O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-25-28(23)26-17-19-16-24-21(22)20(19)18(2)27-28/h19H,3-17H2,1-2H3/t19-,28+/m1/s1.

What are the key properties of (3S,8aR)-5-methyl-3-oxo-3-tetradecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one?

(3S,8aR)-5-methyl-3-oxo-3-tetradecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one has a molecular weight of 416.50 g/mol, XLogP of 6.31, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8aR)-5-methyl-3-oxo-3-tetradecoxy-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one is sourced from PubChem (CID 162932585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).