ethyl (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-dioxolane-4-carboxylate

C49H96O11Si3 — CID 44632421

About ethyl (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-dioxolane-4-carboxylate

ethyl (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-dioxolane-4-carboxylate (PubChem CID 44632421) has the molecular formula C49H96O11Si3 and a molecular weight of 945.55 g/mol. Its IUPAC name is ethyl (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-dioxolane-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (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-dioxolane-4-carboxylate
• PubChem CID: 44632421
• Molecular Formula: C49H96O11Si3
• Molecular Weight: 945.55 g/mol
• Exact Mass: 944.63
• IUPAC Name: ethyl (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-dioxolane-4-carboxylate
• SMILES: CCOC(=O)[C@@H]1OC(C)(C)O[C@@H]1[C@H]1O[C@]2(CC[C@@H]1OC)CC[C@H](C)[C@@H](C[C@H](C[C@@H](C[C@@H]1CCC[C@H](CCO[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2
• InChI: InChI=1S/C49H96O11Si3/c1-21-52-44(50)43-42(56-48(12,13)57-43)41-39(51-14)26-29-49(58-41)28-25-34(2)40(55-49)33-38(60-63(19,20)47(9,10)11)32-37(59-62(17,18)46(6,7)8)31-36-24-22-23-35(54-36)27-30-53-61(15,16)45(3,4)5/h34-43H,21-33H2,1-20H3/t34-,35+,36-,37+,38-,39-,40+,41-,42+,43+,49-/m0/s1
• InChIKey: QGHJBHOGAVINQG-ZYLJSHEESA-N
• XLogP: 12.08
• TPSA: 109.37 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.55
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (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-dioxolane-4-carboxylate?

The IUPAC name of ethyl (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-dioxolane-4-carboxylate (CID 44632421) is ethyl (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-dioxolane-4-carboxylate.

What is the SMILES notation for ethyl (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-dioxolane-4-carboxylate?

The canonical SMILES for ethyl (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-dioxolane-4-carboxylate is CCOC(=O)[C@@H]1OC(C)(C)O[C@@H]1[C@H]1O[C@]2(CC[C@@H]1OC)CC[C@H](C)[C@@H](C[C@H](C[C@@H](C[C@@H]1CCC[C@H](CCO[Si](C)(C)C(C)(C)C)O1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2.

What is the InChIKey of ethyl (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-dioxolane-4-carboxylate?

The InChIKey is QGHJBHOGAVINQG-ZYLJSHEESA-N. The full InChI is InChI=1S/C49H96O11Si3/c1-21-52-44(50)43-42(56-48(12,13)57-43)41-39(51-14)26-29-49(58-41)28-25-34(2)40(55-49)33-38(60-63(19,20)47(9,10)11)32-37(59-62(17,18)46(6,7)8)31-36-24-22-23-35(54-36)27-30-53-61(15,16)45(3,4)5/h34-43H,21-33H2,1-20H3/t34-,35+,36-,37+,38-,39-,40+,41-,42+,43+,49-/m0/s1.

What are the key properties of ethyl (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-dioxolane-4-carboxylate?

ethyl (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-dioxolane-4-carboxylate has a molecular weight of 945.55 g/mol, XLogP of 12.08, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (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-dioxolane-4-carboxylate is sourced from PubChem (CID 44632421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).