3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propoxy-trimethylsilane

C28H56O6Si2 — CID 70617206

IUPAC3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propoxy-trimethylsilane
SMILESCCCCCC(C=C[C@@H]1O[C@@H](OC)C[C@@H](O[Si](C)(C)C)[C@H]1CCCO[Si](C)(C)C)OC1CCCCO1
InChIInChI=1S/C28H56O6Si2/c1-9-10-11-15-23(32-27-17-12-13-20-30-27)18-19-25-24(16-14-21-31-35(3,4)5)26(34-36(6,7)8)22-28(29-2)33-25/h18-19,23-28H,9-17,20-22H2,1-8H3/t23?,24-,25-,26+,27?,28+/m0/s1
InChIKeyKOWLZWVNWAAPRV-KWHLXCENSA-N
MW544.92 g/mol
LogP7.26
Rot. Bonds16

About 3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propoxy-trimethylsilane

3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propoxy-trimethylsilane (PubChem CID 70617206) has the molecular formula C28H56O6Si2 and a molecular weight of 544.92 g/mol. Its IUPAC name is 3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propoxy-trimethylsilane.

Molecular Properties

Compound Name3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propoxy-trimethylsilane
PubChem CID70617206
Molecular FormulaC28H56O6Si2
Molecular Weight544.92 g/mol
Exact Mass544.36
IUPAC Name3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propoxy-trimethylsilane
SMILESCCCCCC(C=C[C@@H]1O[C@@H](OC)C[C@@H](O[Si](C)(C)C)[C@H]1CCCO[Si](C)(C)C)OC1CCCCO1
InChIInChI=1S/C28H56O6Si2/c1-9-10-11-15-23(32-27-17-12-13-20-30-27)18-19-25-24(16-14-21-31-35(3,4)5)26(34-36(6,7)8)22-28(29-2)33-25/h18-19,23-28H,9-17,20-22H2,1-8H3/t23?,24-,25-,26+,27?,28+/m0/s1
InChIKeyKOWLZWVNWAAPRV-KWHLXCENSA-N
XLogP7.26
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.92
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propoxy-trimethylsilane?
The IUPAC name of 3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propoxy-trimethylsilane (CID 70617206) is 3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propoxy-trimethylsilane.
What is the SMILES notation for 3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propoxy-trimethylsilane?
The canonical SMILES for 3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propoxy-trimethylsilane is CCCCCC(C=C[C@@H]1O[C@@H](OC)C[C@@H](O[Si](C)(C)C)[C@H]1CCCO[Si](C)(C)C)OC1CCCCO1.
What is the InChIKey of 3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propoxy-trimethylsilane?
The InChIKey is KOWLZWVNWAAPRV-KWHLXCENSA-N. The full InChI is InChI=1S/C28H56O6Si2/c1-9-10-11-15-23(32-27-17-12-13-20-30-27)18-19-25-24(16-14-21-31-35(3,4)5)26(34-36(6,7)8)22-28(29-2)33-25/h18-19,23-28H,9-17,20-22H2,1-8H3/t23?,24-,25-,26+,27?,28+/m0/s1.
What are the key properties of 3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propoxy-trimethylsilane?
3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propoxy-trimethylsilane has a molecular weight of 544.92 g/mol, XLogP of 7.26, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propoxy-trimethylsilane is sourced from PubChem (CID 70617206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).