(3Z,5R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-5-[10-(oxan-2-yloxy)decyl]oxolan-2-one

C25H42O6 — CID 10863073

About (3Z,5R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-5-[10-(oxan-2-yloxy)decyl]oxolan-2-one

(3Z,5R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-5-[10-(oxan-2-yloxy)decyl]oxolan-2-one (PubChem CID 10863073) has the molecular formula C25H42O6 and a molecular weight of 438.61 g/mol. Its IUPAC name is (3Z,5R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-5-[10-(oxan-2-yloxy)decyl]oxolan-2-one.

Molecular Properties

• Compound Name: (3Z,5R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-5-[10-(oxan-2-yloxy)decyl]oxolan-2-one
• PubChem CID: 10863073
• Molecular Formula: C25H42O6
• Molecular Weight: 438.61 g/mol
• Exact Mass: 438.30
• IUPAC Name: (3Z,5R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-5-[10-(oxan-2-yloxy)decyl]oxolan-2-one
• SMILES: CC1(C)OC[C@@H](/C=C2/C[C@@H](CCCCCCCCCCOC3CCCCO3)OC2=O)O1
• InChI: InChI=1S/C25H42O6/c1-25(2)29-19-22(31-25)18-20-17-21(30-24(20)26)13-9-7-5-3-4-6-8-11-15-27-23-14-10-12-16-28-23/h18,21-23H,3-17,19H2,1-2H3/b20-18-/t21-,22-,23?/m1/s1
• InChIKey: NBJANQMNWVRDEE-GQWHMMFISA-N
• XLogP: 5.43
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.61
LogP ≤ 5	5.43
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z,5R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-5-[10-(oxan-2-yloxy)decyl]oxolan-2-one?

The IUPAC name of (3Z,5R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-5-[10-(oxan-2-yloxy)decyl]oxolan-2-one (CID 10863073) is (3Z,5R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-5-[10-(oxan-2-yloxy)decyl]oxolan-2-one.

What is the SMILES notation for (3Z,5R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-5-[10-(oxan-2-yloxy)decyl]oxolan-2-one?

The canonical SMILES for (3Z,5R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-5-[10-(oxan-2-yloxy)decyl]oxolan-2-one is CC1(C)OC[C@@H](/C=C2/C[C@@H](CCCCCCCCCCOC3CCCCO3)OC2=O)O1.

What is the InChIKey of (3Z,5R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-5-[10-(oxan-2-yloxy)decyl]oxolan-2-one?

The InChIKey is NBJANQMNWVRDEE-GQWHMMFISA-N. The full InChI is InChI=1S/C25H42O6/c1-25(2)29-19-22(31-25)18-20-17-21(30-24(20)26)13-9-7-5-3-4-6-8-11-15-27-23-14-10-12-16-28-23/h18,21-23H,3-17,19H2,1-2H3/b20-18-/t21-,22-,23?/m1/s1.

What are the key properties of (3Z,5R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-5-[10-(oxan-2-yloxy)decyl]oxolan-2-one?

(3Z,5R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-5-[10-(oxan-2-yloxy)decyl]oxolan-2-one has a molecular weight of 438.61 g/mol, XLogP of 5.43, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-5-[10-(oxan-2-yloxy)decyl]oxolan-2-one is sourced from PubChem (CID 10863073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).