1-[(4R,5R)-5-[(2S,3S,6S,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone

C48H94O10Si3 — CID 44632422

About 1-[(4R,5R)-5-[(2S,3S,6S,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone

1-[(4R,5R)-5-[(2S,3S,6S,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone (PubChem CID 44632422) has the molecular formula C48H94O10Si3 and a molecular weight of 915.53 g/mol. Its IUPAC name is 1-[(4R,5R)-5-[(2S,3S,6S,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(4R,5R)-5-[(2S,3S,6S,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
• PubChem CID: 44632422
• Molecular Formula: C48H94O10Si3
• Molecular Weight: 915.53 g/mol
• Exact Mass: 914.62
• IUPAC Name: 1-[(4R,5R)-5-[(2S,3S,6S,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
• SMILES: CO[C@H]1CC[C@]2(CC[C@H](C)[C@@H](C[C@H](C[C@@H](C[C@@H]3CCC[C@H](CCO[Si](C)(C)C(C)(C)C)O3)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)O[C@@H]1[C@H]1OC(C)(C)O[C@H]1C(C)=O
• InChI: InChI=1S/C48H94O10Si3/c1-33-24-27-48(28-25-39(50-14)42(56-48)43-41(34(2)49)54-47(12,13)55-43)53-40(33)32-38(58-61(19,20)46(9,10)11)31-37(57-60(17,18)45(6,7)8)30-36-23-21-22-35(52-36)26-29-51-59(15,16)44(3,4)5/h33,35-43H,21-32H2,1-20H3/t33-,35+,36-,37+,38-,39-,40+,41-,42-,43-,48-/m0/s1
• InChIKey: WMYWXQBRHCEHQY-LJGUEIMOSA-N
• XLogP: 12.10
• TPSA: 100.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.53
LogP ≤ 5	12.10
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 1-[(4R,5R)-5-[(2S,3S,6S,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?

The IUPAC name of 1-[(4R,5R)-5-[(2S,3S,6S,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone (CID 44632422) is 1-[(4R,5R)-5-[(2S,3S,6S,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone.

What is the SMILES notation for 1-[(4R,5R)-5-[(2S,3S,6S,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?

The canonical SMILES for 1-[(4R,5R)-5-[(2S,3S,6S,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone is CO[C@H]1CC[C@]2(CC[C@H](C)[C@@H](C[C@H](C[C@@H](C[C@@H]3CCC[C@H](CCO[Si](C)(C)C(C)(C)C)O3)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)O[C@@H]1[C@H]1OC(C)(C)O[C@H]1C(C)=O.

What is the InChIKey of 1-[(4R,5R)-5-[(2S,3S,6S,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?

The InChIKey is WMYWXQBRHCEHQY-LJGUEIMOSA-N. The full InChI is InChI=1S/C48H94O10Si3/c1-33-24-27-48(28-25-39(50-14)42(56-48)43-41(34(2)49)54-47(12,13)55-43)53-40(33)32-38(58-61(19,20)46(9,10)11)31-37(57-60(17,18)45(6,7)8)30-36-23-21-22-35(52-36)26-29-51-59(15,16)44(3,4)5/h33,35-43H,21-32H2,1-20H3/t33-,35+,36-,37+,38-,39-,40+,41-,42-,43-,48-/m0/s1.

What are the key properties of 1-[(4R,5R)-5-[(2S,3S,6S,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?

1-[(4R,5R)-5-[(2S,3S,6S,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone has a molecular weight of 915.53 g/mol, XLogP of 12.10, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,5R)-5-[(2S,3S,6S,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone is sourced from PubChem (CID 44632422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).