(3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid

C53H112O11Si5 — CID 170516691

About (3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid

(3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid (PubChem CID 170516691) has the molecular formula C53H112O11Si5 and a molecular weight of 1065.90 g/mol. Its IUPAC name is (3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid.

Molecular Properties

• Compound Name: (3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid
• PubChem CID: 170516691
• Molecular Formula: C53H112O11Si5
• Molecular Weight: 1065.90 g/mol
• Exact Mass: 1064.71
• IUPAC Name: (3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid
• SMILES: CC[C@H](C)[C@H](C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)OC(=O)C[C@H](C[C@H](O[C@@H]1O[C@@H](CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C53H112O11Si5/c1-30-37(3)41(32-39(34-44(54)55)61-66(22,23)50(8,9)10)58-45(56)35-40(62-67(24,25)51(11,12)13)33-42(38(4)31-2)59-48-47(64-69(28,29)53(17,18)19)46(63-68(26,27)52(14,15)16)43(60-48)36-57-65(20,21)49(5,6)7/h37-43,46-48H,30-36H2,1-29H3,(H,54,55)/t37-,38-,39-,40-,41-,42-,43-,46?,47?,48+/m0/s1
• InChIKey: AVHGTHLWFDLYHE-ISDCTBJGSA-N
• XLogP: 15.33
• TPSA: 128.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.90
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	1
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 (3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid?

The IUPAC name of (3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid (CID 170516691) is (3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid.

What is the SMILES notation for (3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid?

The canonical SMILES for (3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid is CC[C@H](C)[C@H](C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)OC(=O)C[C@H](C[C@H](O[C@@H]1O[C@@H](CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid?

The InChIKey is AVHGTHLWFDLYHE-ISDCTBJGSA-N. The full InChI is InChI=1S/C53H112O11Si5/c1-30-37(3)41(32-39(34-44(54)55)61-66(22,23)50(8,9)10)58-45(56)35-40(62-67(24,25)51(11,12)13)33-42(38(4)31-2)59-48-47(64-69(28,29)53(17,18)19)46(63-68(26,27)52(14,15)16)43(60-48)36-57-65(20,21)49(5,6)7/h37-43,46-48H,30-36H2,1-29H3,(H,54,55)/t37-,38-,39-,40-,41-,42-,43-,46?,47?,48+/m0/s1.

What are the key properties of (3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid?

(3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid has a molecular weight of 1065.90 g/mol, XLogP of 15.33, 26 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoic acid is sourced from PubChem (CID 170516691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).