(3R,3aR,5R,6R,7S,7aS)-3-ethenyl-2,2-diethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran

C34H42O5Si — CID 11444345

About (3R,3aR,5R,6R,7S,7aS)-3-ethenyl-2,2-diethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran

(3R,3aR,5R,6R,7S,7aS)-3-ethenyl-2,2-diethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran (PubChem CID 11444345) has the molecular formula C34H42O5Si and a molecular weight of 558.79 g/mol. Its IUPAC name is (3R,3aR,5R,6R,7S,7aS)-3-ethenyl-2,2-diethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran.

Molecular Properties

• Compound Name: (3R,3aR,5R,6R,7S,7aS)-3-ethenyl-2,2-diethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran
• PubChem CID: 11444345
• Molecular Formula: C34H42O5Si
• Molecular Weight: 558.79 g/mol
• Exact Mass: 558.28
• IUPAC Name: (3R,3aR,5R,6R,7S,7aS)-3-ethenyl-2,2-diethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran
• SMILES: C=C[C@@H]1[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O[Si]1(CC)CC
• InChI: InChI=1S/C34H42O5Si/c1-4-30-32-34(39-40(30,5-2)6-3)33(37-24-28-20-14-9-15-21-28)31(36-23-27-18-12-8-13-19-27)29(38-32)25-35-22-26-16-10-7-11-17-26/h4,7-21,29-34H,1,5-6,22-25H2,2-3H3/t29-,30-,31-,32+,33+,34-/m1/s1
• InChIKey: YSVZHBAGIFOISS-MRIQVRTJSA-N
• XLogP: 7.08
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.79
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5R,6R,7S,7aS)-3-ethenyl-2,2-diethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran?

The IUPAC name of (3R,3aR,5R,6R,7S,7aS)-3-ethenyl-2,2-diethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran (CID 11444345) is (3R,3aR,5R,6R,7S,7aS)-3-ethenyl-2,2-diethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran.

What is the SMILES notation for (3R,3aR,5R,6R,7S,7aS)-3-ethenyl-2,2-diethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran?

The canonical SMILES for (3R,3aR,5R,6R,7S,7aS)-3-ethenyl-2,2-diethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran is C=C[C@@H]1[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O[Si]1(CC)CC.

What is the InChIKey of (3R,3aR,5R,6R,7S,7aS)-3-ethenyl-2,2-diethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran?

The InChIKey is YSVZHBAGIFOISS-MRIQVRTJSA-N. The full InChI is InChI=1S/C34H42O5Si/c1-4-30-32-34(39-40(30,5-2)6-3)33(37-24-28-20-14-9-15-21-28)31(36-23-27-18-12-8-13-19-27)29(38-32)25-35-22-26-16-10-7-11-17-26/h4,7-21,29-34H,1,5-6,22-25H2,2-3H3/t29-,30-,31-,32+,33+,34-/m1/s1.

What are the key properties of (3R,3aR,5R,6R,7S,7aS)-3-ethenyl-2,2-diethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran?

(3R,3aR,5R,6R,7S,7aS)-3-ethenyl-2,2-diethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran has a molecular weight of 558.79 g/mol, XLogP of 7.08, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,5R,6R,7S,7aS)-3-ethenyl-2,2-diethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran is sourced from PubChem (CID 11444345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).