(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one

C27H45NO5Si — CID 163263359

About (3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one

(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one (PubChem CID 163263359) has the molecular formula C27H45NO5Si and a molecular weight of 491.75 g/mol. Its IUPAC name is (3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one.

Molecular Properties

• Compound Name: (3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one
• PubChem CID: 163263359
• Molecular Formula: C27H45NO5Si
• Molecular Weight: 491.75 g/mol
• Exact Mass: 491.31
• IUPAC Name: (3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one
• SMILES: CC1(C)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)CN(CCCCCCOCc3ccccc3)C(=O)[C@@H]2O1
• InChI: InChI=1S/C27H45NO5Si/c1-26(2,3)34(6,7)33-22-19-28(25(29)24-23(22)31-27(4,5)32-24)17-13-8-9-14-18-30-20-21-15-11-10-12-16-21/h10-12,15-16,22-24H,8-9,13-14,17-20H2,1-7H3/t22-,23-,24-/m1/s1
• InChIKey: COFLVAUJJMXMJB-WXFUMESZSA-N
• XLogP: 5.52
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.75
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one?

The IUPAC name of (3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one (CID 163263359) is (3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one.

What is the SMILES notation for (3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one?

The canonical SMILES for (3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one is CC1(C)O[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)CN(CCCCCCOCc3ccccc3)C(=O)[C@@H]2O1.

What is the InChIKey of (3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one?

The InChIKey is COFLVAUJJMXMJB-WXFUMESZSA-N. The full InChI is InChI=1S/C27H45NO5Si/c1-26(2,3)34(6,7)33-22-19-28(25(29)24-23(22)31-27(4,5)32-24)17-13-8-9-14-18-30-20-21-15-11-10-12-16-21/h10-12,15-16,22-24H,8-9,13-14,17-20H2,1-7H3/t22-,23-,24-/m1/s1.

What are the key properties of (3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one?

(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one has a molecular weight of 491.75 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-(6-phenylmethoxyhexyl)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 163263359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).