[(2R,4S,5S,6R)-2-[(S)-[(2R,3R,4R,5S,6R)-6-acetyloxy-4,5-bis(methoxymethoxy)-3-methyloxan-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-6-[4-[(4-methoxyphenyl)methoxy]butyl]-5-methyloxan-4-yl] acetate

C40H68O14Si — CID 10795441

About [(2R,4S,5S,6R)-2-[(S)-[(2R,3R,4R,5S,6R)-6-acetyloxy-4,5-bis(methoxymethoxy)-3-methyloxan-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-6-[4-[(4-methoxyphenyl)methoxy]butyl]-5-methyloxan-4-yl] acetate

[(2R,4S,5S,6R)-2-[(S)-[(2R,3R,4R,5S,6R)-6-acetyloxy-4,5-bis(methoxymethoxy)-3-methyloxan-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-6-[4-[(4-methoxyphenyl)methoxy]butyl]-5-methyloxan-4-yl] acetate (PubChem CID 10795441) has the molecular formula C40H68O14Si and a molecular weight of 801.06 g/mol. Its IUPAC name is [(2R,4S,5S,6R)-2-[(S)-[(2R,3R,4R,5S,6R)-6-acetyloxy-4,5-bis(methoxymethoxy)-3-methyloxan-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-6-[4-[(4-methoxyphenyl)methoxy]butyl]-5-methyloxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2R,4S,5S,6R)-2-[(S)-[(2R,3R,4R,5S,6R)-6-acetyloxy-4,5-bis(methoxymethoxy)-3-methyloxan-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-6-[4-[(4-methoxyphenyl)methoxy]butyl]-5-methyloxan-4-yl] acetate
• PubChem CID: 10795441
• Molecular Formula: C40H68O14Si
• Molecular Weight: 801.06 g/mol
• Exact Mass: 800.44
• IUPAC Name: [(2R,4S,5S,6R)-2-[(S)-[(2R,3R,4R,5S,6R)-6-acetyloxy-4,5-bis(methoxymethoxy)-3-methyloxan-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-6-[4-[(4-methoxyphenyl)methoxy]butyl]-5-methyloxan-4-yl] acetate
• SMILES: COCO[C@@H]1[C@@H](OC(C)=O)O[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(OC)C[C@H](OC(C)=O)[C@@H](C)[C@@H](CCCCOCc3ccc(OC)cc3)O2)[C@H](C)[C@H]1OCOC
• InChI: InChI=1S/C40H68O14Si/c1-26-32(16-14-15-21-47-23-30-17-19-31(45-10)20-18-30)53-40(46-11,22-33(26)50-28(3)41)37(54-55(12,13)39(5,6)7)35-27(2)34(48-24-43-8)36(49-25-44-9)38(52-35)51-29(4)42/h17-20,26-27,32-38H,14-16,21-25H2,1-13H3/t26-,27+,32+,33-,34+,35+,36-,37-,38-,40+/m0/s1
• InChIKey: QXXCUXSPPUFUGQ-LVFYMHNHSA-N
• XLogP: 6.37
• TPSA: 144.90 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.06
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 [(2R,4S,5S,6R)-2-[(S)-[(2R,3R,4R,5S,6R)-6-acetyloxy-4,5-bis(methoxymethoxy)-3-methyloxan-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-6-[4-[(4-methoxyphenyl)methoxy]butyl]-5-methyloxan-4-yl] acetate?

The IUPAC name of [(2R,4S,5S,6R)-2-[(S)-[(2R,3R,4R,5S,6R)-6-acetyloxy-4,5-bis(methoxymethoxy)-3-methyloxan-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-6-[4-[(4-methoxyphenyl)methoxy]butyl]-5-methyloxan-4-yl] acetate (CID 10795441) is [(2R,4S,5S,6R)-2-[(S)-[(2R,3R,4R,5S,6R)-6-acetyloxy-4,5-bis(methoxymethoxy)-3-methyloxan-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-6-[4-[(4-methoxyphenyl)methoxy]butyl]-5-methyloxan-4-yl] acetate.

What is the SMILES notation for [(2R,4S,5S,6R)-2-[(S)-[(2R,3R,4R,5S,6R)-6-acetyloxy-4,5-bis(methoxymethoxy)-3-methyloxan-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-6-[4-[(4-methoxyphenyl)methoxy]butyl]-5-methyloxan-4-yl] acetate?

The canonical SMILES for [(2R,4S,5S,6R)-2-[(S)-[(2R,3R,4R,5S,6R)-6-acetyloxy-4,5-bis(methoxymethoxy)-3-methyloxan-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-6-[4-[(4-methoxyphenyl)methoxy]butyl]-5-methyloxan-4-yl] acetate is COCO[C@@H]1[C@@H](OC(C)=O)O[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(OC)C[C@H](OC(C)=O)[C@@H](C)[C@@H](CCCCOCc3ccc(OC)cc3)O2)[C@H](C)[C@H]1OCOC.

What is the InChIKey of [(2R,4S,5S,6R)-2-[(S)-[(2R,3R,4R,5S,6R)-6-acetyloxy-4,5-bis(methoxymethoxy)-3-methyloxan-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-6-[4-[(4-methoxyphenyl)methoxy]butyl]-5-methyloxan-4-yl] acetate?

The InChIKey is QXXCUXSPPUFUGQ-LVFYMHNHSA-N. The full InChI is InChI=1S/C40H68O14Si/c1-26-32(16-14-15-21-47-23-30-17-19-31(45-10)20-18-30)53-40(46-11,22-33(26)50-28(3)41)37(54-55(12,13)39(5,6)7)35-27(2)34(48-24-43-8)36(49-25-44-9)38(52-35)51-29(4)42/h17-20,26-27,32-38H,14-16,21-25H2,1-13H3/t26-,27+,32+,33-,34+,35+,36-,37-,38-,40+/m0/s1.

What are the key properties of [(2R,4S,5S,6R)-2-[(S)-[(2R,3R,4R,5S,6R)-6-acetyloxy-4,5-bis(methoxymethoxy)-3-methyloxan-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-6-[4-[(4-methoxyphenyl)methoxy]butyl]-5-methyloxan-4-yl] acetate?

[(2R,4S,5S,6R)-2-[(S)-[(2R,3R,4R,5S,6R)-6-acetyloxy-4,5-bis(methoxymethoxy)-3-methyloxan-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-6-[4-[(4-methoxyphenyl)methoxy]butyl]-5-methyloxan-4-yl] acetate has a molecular weight of 801.06 g/mol, XLogP of 6.37, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5S,6R)-2-[(S)-[(2R,3R,4R,5S,6R)-6-acetyloxy-4,5-bis(methoxymethoxy)-3-methyloxan-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-6-[4-[(4-methoxyphenyl)methoxy]butyl]-5-methyloxan-4-yl] acetate is sourced from PubChem (CID 10795441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).