(4S)-4-methyl-18-(oxiran-2-ylmethoxy)-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

C28H32O6 — CID 71964119

About (4S)-4-methyl-18-(oxiran-2-ylmethoxy)-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

(4S)-4-methyl-18-(oxiran-2-ylmethoxy)-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (PubChem CID 71964119) has the molecular formula C28H32O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is (4S)-4-methyl-18-(oxiran-2-ylmethoxy)-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione.

Molecular Properties

• Compound Name: (4S)-4-methyl-18-(oxiran-2-ylmethoxy)-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
• PubChem CID: 71964119
• Molecular Formula: C28H32O6
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.22
• IUPAC Name: (4S)-4-methyl-18-(oxiran-2-ylmethoxy)-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
• SMILES: C[C@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccccc3)cc(OCC3CO3)c2C(=O)O1
• InChI: InChI=1S/C28H32O6/c1-20-9-8-14-23(29)13-7-3-6-12-22-15-24(31-17-21-10-4-2-5-11-21)16-26(27(22)28(30)34-20)33-19-25-18-32-25/h2,4-6,10-12,15-16,20,25H,3,7-9,13-14,17-19H2,1H3/t20-,25?/m0/s1
• InChIKey: PVJPFBIJFVWXIP-JINQPTGOSA-N
• XLogP: 5.53
• TPSA: 74.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-18-(oxiran-2-ylmethoxy)-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?

The IUPAC name of (4S)-4-methyl-18-(oxiran-2-ylmethoxy)-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (CID 71964119) is (4S)-4-methyl-18-(oxiran-2-ylmethoxy)-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione.

What is the SMILES notation for (4S)-4-methyl-18-(oxiran-2-ylmethoxy)-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?

The canonical SMILES for (4S)-4-methyl-18-(oxiran-2-ylmethoxy)-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione is C[C@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccccc3)cc(OCC3CO3)c2C(=O)O1.

What is the InChIKey of (4S)-4-methyl-18-(oxiran-2-ylmethoxy)-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?

The InChIKey is PVJPFBIJFVWXIP-JINQPTGOSA-N. The full InChI is InChI=1S/C28H32O6/c1-20-9-8-14-23(29)13-7-3-6-12-22-15-24(31-17-21-10-4-2-5-11-21)16-26(27(22)28(30)34-20)33-19-25-18-32-25/h2,4-6,10-12,15-16,20,25H,3,7-9,13-14,17-19H2,1H3/t20-,25?/m0/s1.

What are the key properties of (4S)-4-methyl-18-(oxiran-2-ylmethoxy)-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?

(4S)-4-methyl-18-(oxiran-2-ylmethoxy)-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione has a molecular weight of 464.56 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-methyl-18-(oxiran-2-ylmethoxy)-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione is sourced from PubChem (CID 71964119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).