[(3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate

C34H46O10Si — CID 143243003

About [(3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate

[(3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate (PubChem CID 143243003) has the molecular formula C34H46O10Si and a molecular weight of 642.82 g/mol. Its IUPAC name is [(3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
• PubChem CID: 143243003
• Molecular Formula: C34H46O10Si
• Molecular Weight: 642.82 g/mol
• Exact Mass: 642.29
• IUPAC Name: [(3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@@H](c2ccc(C)c(Cc3ccc(O[Si](C)(C)C(C)(C)C)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C34H46O10Si/c1-20-11-14-26(18-27(20)17-25-12-15-28(16-13-25)44-45(9,10)34(6,7)8)30-32(41-23(4)37)33(42-24(5)38)31(40-22(3)36)29(43-30)19-39-21(2)35/h11-16,18,29-33H,17,19H2,1-10H3/t29?,30-,31+,32-,33-/m0/s1
• InChIKey: HKCMORNEHRYWEE-KBFMJNBOSA-N
• XLogP: 5.77
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.82
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate (CID 143243003) is [(3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](c2ccc(C)c(Cc3ccc(O[Si](C)(C)C(C)(C)C)cc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate?

The InChIKey is HKCMORNEHRYWEE-KBFMJNBOSA-N. The full InChI is InChI=1S/C34H46O10Si/c1-20-11-14-26(18-27(20)17-25-12-15-28(16-13-25)44-45(9,10)34(6,7)8)30-32(41-23(4)37)33(42-24(5)38)31(40-22(3)36)29(43-30)19-39-21(2)35/h11-16,18,29-33H,17,19H2,1-10H3/t29?,30-,31+,32-,33-/m0/s1.

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

[(3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate has a molecular weight of 642.82 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 143243003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).