(4S)-1-[(4R,6R)-6-[(2R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-2-(2-trimethylsilylethoxymethoxy)octyl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]-4-hydroxypentan-2-one

C47H86O10Si2 — CID 134922414

About (4S)-1-[(4R,6R)-6-[(2R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-2-(2-trimethylsilylethoxymethoxy)octyl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]-4-hydroxypentan-2-one

(4S)-1-[(4R,6R)-6-[(2R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-2-(2-trimethylsilylethoxymethoxy)octyl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]-4-hydroxypentan-2-one (PubChem CID 134922414) has the molecular formula C47H86O10Si2 and a molecular weight of 867.37 g/mol. Its IUPAC name is (4S)-1-[(4R,6R)-6-[(2R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-2-(2-trimethylsilylethoxymethoxy)octyl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]-4-hydroxypentan-2-one.

Molecular Properties

• Compound Name: (4S)-1-[(4R,6R)-6-[(2R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-2-(2-trimethylsilylethoxymethoxy)octyl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]-4-hydroxypentan-2-one
• PubChem CID: 134922414
• Molecular Formula: C47H86O10Si2
• Molecular Weight: 867.37 g/mol
• Exact Mass: 866.58
• IUPAC Name: (4S)-1-[(4R,6R)-6-[(2R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-2-(2-trimethylsilylethoxymethoxy)octyl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]-4-hydroxypentan-2-one
• SMILES: CC(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC[C@H](C[C@@H]1C[C@H](CC(=O)C[C@@H](O)C[C@@H]2C[C@H](COCc3ccccc3)OC(C)(C)O2)OC(C)(C)O1)OCOCC[Si](C)(C)C
• InChI: InChI=1S/C47H86O10Si2/c1-34(2)44(57-59(14,15)45(4,5)6)35(3)21-22-39(52-33-50-23-24-58(11,12)13)28-42-29-40(53-46(7,8)55-42)26-37(48)25-38(49)27-41-30-43(56-47(9,10)54-41)32-51-31-36-19-17-16-18-20-36/h16-20,34-35,38-44,49H,21-33H2,1-15H3/t35-,38+,39+,40-,41+,42+,43+,44-/m0/s1
• InChIKey: CFHDCOMNHNZOJY-VMPCUPOASA-N
• XLogP: 10.67
• TPSA: 111.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.37
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(4R,6R)-6-[(2R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-2-(2-trimethylsilylethoxymethoxy)octyl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]-4-hydroxypentan-2-one?

The IUPAC name of (4S)-1-[(4R,6R)-6-[(2R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-2-(2-trimethylsilylethoxymethoxy)octyl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]-4-hydroxypentan-2-one (CID 134922414) is (4S)-1-[(4R,6R)-6-[(2R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-2-(2-trimethylsilylethoxymethoxy)octyl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]-4-hydroxypentan-2-one.

What is the SMILES notation for (4S)-1-[(4R,6R)-6-[(2R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-2-(2-trimethylsilylethoxymethoxy)octyl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]-4-hydroxypentan-2-one?

The canonical SMILES for (4S)-1-[(4R,6R)-6-[(2R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-2-(2-trimethylsilylethoxymethoxy)octyl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]-4-hydroxypentan-2-one is CC(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC[C@H](C[C@@H]1C[C@H](CC(=O)C[C@@H](O)C[C@@H]2C[C@H](COCc3ccccc3)OC(C)(C)O2)OC(C)(C)O1)OCOCC[Si](C)(C)C.

What is the InChIKey of (4S)-1-[(4R,6R)-6-[(2R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-2-(2-trimethylsilylethoxymethoxy)octyl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]-4-hydroxypentan-2-one?

The InChIKey is CFHDCOMNHNZOJY-VMPCUPOASA-N. The full InChI is InChI=1S/C47H86O10Si2/c1-34(2)44(57-59(14,15)45(4,5)6)35(3)21-22-39(52-33-50-23-24-58(11,12)13)28-42-29-40(53-46(7,8)55-42)26-37(48)25-38(49)27-41-30-43(56-47(9,10)54-41)32-51-31-36-19-17-16-18-20-36/h16-20,34-35,38-44,49H,21-33H2,1-15H3/t35-,38+,39+,40-,41+,42+,43+,44-/m0/s1.

What are the key properties of (4S)-1-[(4R,6R)-6-[(2R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-2-(2-trimethylsilylethoxymethoxy)octyl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]-4-hydroxypentan-2-one?

(4S)-1-[(4R,6R)-6-[(2R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-2-(2-trimethylsilylethoxymethoxy)octyl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]-4-hydroxypentan-2-one has a molecular weight of 867.37 g/mol, XLogP of 10.67, 25 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[(4R,6R)-6-[(2R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-2-(2-trimethylsilylethoxymethoxy)octyl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]-4-hydroxypentan-2-one is sourced from PubChem (CID 134922414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).