[(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate

C27H46O15Si — CID 134837855

About [(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate

[(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 134837855) has the molecular formula C27H46O15Si and a molecular weight of 638.74 g/mol. Its IUPAC name is [(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 134837855
• Molecular Formula: C27H46O15Si
• Molecular Weight: 638.74 g/mol
• Exact Mass: 638.26
• IUPAC Name: [(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CO[C@@H]1OC(CO[Si](C)(C)C(C)(C)C)[C@H](O)C(O[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1O
• InChI: InChI=1S/C27H46O15Si/c1-13(28)35-11-18-21(37-14(2)29)23(38-15(3)30)24(39-16(4)31)26(41-18)42-22-19(32)17(40-25(34-8)20(22)33)12-36-43(9,10)27(5,6)7/h17-26,32-33H,11-12H2,1-10H3/t17?,18?,19-,20?,21+,22?,23?,24?,25+,26-/m0/s1
• InChIKey: ZPNDFKHOINCYNT-WXCKBSPLSA-N
• XLogP: 0.57
• TPSA: 191.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.74
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate (CID 134837855) is [(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate is CO[C@@H]1OC(CO[Si](C)(C)C(C)(C)C)[C@H](O)C(O[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1O.

What is the InChIKey of [(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is ZPNDFKHOINCYNT-WXCKBSPLSA-N. The full InChI is InChI=1S/C27H46O15Si/c1-13(28)35-11-18-21(37-14(2)29)23(38-15(3)30)24(39-16(4)31)26(41-18)42-22-19(32)17(40-25(34-8)20(22)33)12-36-43(9,10)27(5,6)7/h17-26,32-33H,11-12H2,1-10H3/t17?,18?,19-,20?,21+,22?,23?,24?,25+,26-/m0/s1.

What are the key properties of [(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate?

[(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 638.74 g/mol, XLogP of 0.57, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dihydroxy-6-methoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 134837855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).