(3R,3aR,6aR)-2-[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one

C34H45NO9Si — CID 102315526

About (3R,3aR,6aR)-2-[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one

(3R,3aR,6aR)-2-[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one (PubChem CID 102315526) has the molecular formula C34H45NO9Si and a molecular weight of 639.82 g/mol. Its IUPAC name is (3R,3aR,6aR)-2-[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-2-[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
• PubChem CID: 102315526
• Molecular Formula: C34H45NO9Si
• Molecular Weight: 639.82 g/mol
• Exact Mass: 639.29
• IUPAC Name: (3R,3aR,6aR)-2-[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
• SMILES: CC1(C)O[C@H]2[C@@H]([C@@H]3COC(C)(C)O3)O[C@@H](N3O[C@@H]4CC(=O)O[C@@H]4[C@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1
• InChI: InChI=1S/C34H45NO9Si/c1-32(2,3)45(21-14-10-8-11-15-21,22-16-12-9-13-17-22)38-19-23-27-24(18-26(36)39-27)44-35(23)31-30-29(42-34(6,7)43-30)28(40-31)25-20-37-33(4,5)41-25/h8-17,23-25,27-31H,18-20H2,1-7H3/t23-,24-,25+,27-,28-,29+,30+,31-/m1/s1
• InChIKey: FHPVFYVRAVRVAE-YJQHMTFISA-N
• XLogP: 3.26
• TPSA: 94.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.82
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-2-[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one?

The IUPAC name of (3R,3aR,6aR)-2-[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one (CID 102315526) is (3R,3aR,6aR)-2-[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one.

What is the SMILES notation for (3R,3aR,6aR)-2-[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one?

The canonical SMILES for (3R,3aR,6aR)-2-[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one is CC1(C)O[C@H]2[C@@H]([C@@H]3COC(C)(C)O3)O[C@@H](N3O[C@@H]4CC(=O)O[C@@H]4[C@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O1.

What is the InChIKey of (3R,3aR,6aR)-2-[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one?

The InChIKey is FHPVFYVRAVRVAE-YJQHMTFISA-N. The full InChI is InChI=1S/C34H45NO9Si/c1-32(2,3)45(21-14-10-8-11-15-21,22-16-12-9-13-17-22)38-19-23-27-24(18-26(36)39-27)44-35(23)31-30-29(42-34(6,7)43-30)28(40-31)25-20-37-33(4,5)41-25/h8-17,23-25,27-31H,18-20H2,1-7H3/t23-,24-,25+,27-,28-,29+,30+,31-/m1/s1.

What are the key properties of (3R,3aR,6aR)-2-[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one?

(3R,3aR,6aR)-2-[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one has a molecular weight of 639.82 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-2-[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one is sourced from PubChem (CID 102315526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).