benzyl 2-[(3R,4'R,4aS,6R,8S,8aS)-3-[1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxypentan-3-yl]oxy-4',8-dimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate

C40H70O8Si2 — CID 174030514

About benzyl 2-[(3R,4'R,4aS,6R,8S,8aS)-3-[1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxypentan-3-yl]oxy-4',8-dimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate

benzyl 2-[(3R,4'R,4aS,6R,8S,8aS)-3-[1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxypentan-3-yl]oxy-4',8-dimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate (PubChem CID 174030514) has the molecular formula C40H70O8Si2 and a molecular weight of 735.16 g/mol. Its IUPAC name is benzyl 2-[(3R,4'R,4aS,6R,8S,8aS)-3-[1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxypentan-3-yl]oxy-4',8-dimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[(3R,4'R,4aS,6R,8S,8aS)-3-[1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxypentan-3-yl]oxy-4',8-dimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate
• PubChem CID: 174030514
• Molecular Formula: C40H70O8Si2
• Molecular Weight: 735.16 g/mol
• Exact Mass: 734.46
• IUPAC Name: benzyl 2-[(3R,4'R,4aS,6R,8S,8aS)-3-[1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxypentan-3-yl]oxy-4',8-dimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate
• SMILES: CCC(O[C@H]1CO[C@@H]2[C@H](C1)O[C@]1(C[C@H](C)CC(CC(=O)OCc3ccccc3)O1)C[C@@H]2C)C(CO[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC
• InChI: InChI=1S/C40H70O8Si2/c1-12-34(36(48-50(13-2,14-3)15-4)28-44-49(10,11)39(7,8)9)45-33-22-35-38(43-27-33)30(6)25-40(47-35)24-29(5)21-32(46-40)23-37(41)42-26-31-19-17-16-18-20-31/h16-20,29-30,32-36,38H,12-15,21-28H2,1-11H3/t29-,30+,32?,33-,34?,35+,36?,38+,40-/m1/s1
• InChIKey: VHYUIWYMRRUIBN-ZKMCGCHQSA-N
• XLogP: 9.42
• TPSA: 81.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.16
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3R,4'R,4aS,6R,8S,8aS)-3-[1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxypentan-3-yl]oxy-4',8-dimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate?

The IUPAC name of benzyl 2-[(3R,4'R,4aS,6R,8S,8aS)-3-[1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxypentan-3-yl]oxy-4',8-dimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate (CID 174030514) is benzyl 2-[(3R,4'R,4aS,6R,8S,8aS)-3-[1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxypentan-3-yl]oxy-4',8-dimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate.

What is the SMILES notation for benzyl 2-[(3R,4'R,4aS,6R,8S,8aS)-3-[1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxypentan-3-yl]oxy-4',8-dimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate?

The canonical SMILES for benzyl 2-[(3R,4'R,4aS,6R,8S,8aS)-3-[1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxypentan-3-yl]oxy-4',8-dimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate is CCC(O[C@H]1CO[C@@H]2[C@H](C1)O[C@]1(C[C@H](C)CC(CC(=O)OCc3ccccc3)O1)C[C@@H]2C)C(CO[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC.

What is the InChIKey of benzyl 2-[(3R,4'R,4aS,6R,8S,8aS)-3-[1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxypentan-3-yl]oxy-4',8-dimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate?

The InChIKey is VHYUIWYMRRUIBN-ZKMCGCHQSA-N. The full InChI is InChI=1S/C40H70O8Si2/c1-12-34(36(48-50(13-2,14-3)15-4)28-44-49(10,11)39(7,8)9)45-33-22-35-38(43-27-33)30(6)25-40(47-35)24-29(5)21-32(46-40)23-37(41)42-26-31-19-17-16-18-20-31/h16-20,29-30,32-36,38H,12-15,21-28H2,1-11H3/t29-,30+,32?,33-,34?,35+,36?,38+,40-/m1/s1.

What are the key properties of benzyl 2-[(3R,4'R,4aS,6R,8S,8aS)-3-[1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxypentan-3-yl]oxy-4',8-dimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate?

benzyl 2-[(3R,4'R,4aS,6R,8S,8aS)-3-[1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxypentan-3-yl]oxy-4',8-dimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate has a molecular weight of 735.16 g/mol, XLogP of 9.42, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(3R,4'R,4aS,6R,8S,8aS)-3-[1-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxypentan-3-yl]oxy-4',8-dimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate is sourced from PubChem (CID 174030514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).