(1R,3R,6R,8R,9R,10S)-13-methylidene-6-phenyl-9-phenylmethoxy-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane

C96H104O20 — CID 139124368

About (1R,3R,6R,8R,9R,10S)-13-methylidene-6-phenyl-9-phenylmethoxy-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane

(1R,3R,6R,8R,9R,10S)-13-methylidene-6-phenyl-9-phenylmethoxy-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane (PubChem CID 139124368) has the molecular formula C96H104O20 and a molecular weight of 1577.87 g/mol. Its IUPAC name is (1R,3R,6R,8R,9R,10S)-13-methylidene-6-phenyl-9-phenylmethoxy-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane.

Molecular Properties

• Compound Name: (1R,3R,6R,8R,9R,10S)-13-methylidene-6-phenyl-9-phenylmethoxy-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane
• PubChem CID: 139124368
• Molecular Formula: C96H104O20
• Molecular Weight: 1577.87 g/mol
• Exact Mass: 1576.71
• IUPAC Name: (1R,3R,6R,8R,9R,10S)-13-methylidene-6-phenyl-9-phenylmethoxy-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane
• SMILES: C=C1CO[C@@H]2[C@@H](OCc3ccccc3)[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H]2C1.C=C1CO[C@@H]2[C@@H](OCc3ccccc3)[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H]2C1.C=C1CO[C@@H]2[C@@H](OCc3ccccc3)[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H]2C1.C=C1CO[C@@H]2[C@@H](OCc3ccccc3)[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H]2C1
• InChI: InChI=1S/4C24H26O5/c4*1-16-12-19-21(25-13-16)23(26-14-17-8-4-2-5-9-17)22-20(28-19)15-27-24(29-22)18-10-6-3-7-11-18/h4*2-11,19-24H,1,12-15H2/t4*19-,20-,21+,22-,23-,24-/m1111/s1
• InChIKey: RCAMLRRIQFUSAP-GCTBFLHSSA-N
• XLogP: 15.19
• TPSA: 184.60 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1577.87
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,8R,9R,10S)-13-methylidene-6-phenyl-9-phenylmethoxy-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane?

The IUPAC name of (1R,3R,6R,8R,9R,10S)-13-methylidene-6-phenyl-9-phenylmethoxy-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane (CID 139124368) is (1R,3R,6R,8R,9R,10S)-13-methylidene-6-phenyl-9-phenylmethoxy-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane.

What is the SMILES notation for (1R,3R,6R,8R,9R,10S)-13-methylidene-6-phenyl-9-phenylmethoxy-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane?

The canonical SMILES for (1R,3R,6R,8R,9R,10S)-13-methylidene-6-phenyl-9-phenylmethoxy-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane is C=C1CO[C@@H]2[C@@H](OCc3ccccc3)[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H]2C1.C=C1CO[C@@H]2[C@@H](OCc3ccccc3)[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H]2C1.C=C1CO[C@@H]2[C@@H](OCc3ccccc3)[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H]2C1.C=C1CO[C@@H]2[C@@H](OCc3ccccc3)[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H]2C1.

What is the InChIKey of (1R,3R,6R,8R,9R,10S)-13-methylidene-6-phenyl-9-phenylmethoxy-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane?

The InChIKey is RCAMLRRIQFUSAP-GCTBFLHSSA-N. The full InChI is InChI=1S/4C24H26O5/c4*1-16-12-19-21(25-13-16)23(26-14-17-8-4-2-5-9-17)22-20(28-19)15-27-24(29-22)18-10-6-3-7-11-18/h4*2-11,19-24H,1,12-15H2/t4*19-,20-,21+,22-,23-,24-/m1111/s1.

What are the key properties of (1R,3R,6R,8R,9R,10S)-13-methylidene-6-phenyl-9-phenylmethoxy-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane?

(1R,3R,6R,8R,9R,10S)-13-methylidene-6-phenyl-9-phenylmethoxy-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane has a molecular weight of 1577.87 g/mol, XLogP of 15.19, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,6R,8R,9R,10S)-13-methylidene-6-phenyl-9-phenylmethoxy-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane is sourced from PubChem (CID 139124368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).