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

C25H46O6Si — CID 88804008

IUPAC3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propanal
SMILESCCCCCC(C=C[C@@H]1O[C@@H](OC)C[C@@H](O[Si](C)(C)C)[C@H]1CCC=O)OC1CCCCO1
InChIInChI=1S/C25H46O6Si/c1-6-7-8-12-20(29-24-14-9-10-18-28-24)15-16-22-21(13-11-17-26)23(31-32(3,4)5)19-25(27-2)30-22/h15-17,20-25H,6-14,18-19H2,1-5H3/t20?,21-,22-,23+,24?,25+/m0/s1
InChIKeyNMSXFHSAXRQASC-DEEAKPAHSA-N
MW470.72 g/mol
LogP5.61
Rot. Bonds14

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

3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propanal (PubChem CID 88804008) has the molecular formula C25H46O6Si and a molecular weight of 470.72 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]propanal.

Molecular Properties

Compound Name3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propanal
PubChem CID88804008
Molecular FormulaC25H46O6Si
Molecular Weight470.72 g/mol
Exact Mass470.31
IUPAC Name3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propanal
SMILESCCCCCC(C=C[C@@H]1O[C@@H](OC)C[C@@H](O[Si](C)(C)C)[C@H]1CCC=O)OC1CCCCO1
InChIInChI=1S/C25H46O6Si/c1-6-7-8-12-20(29-24-14-9-10-18-28-24)15-16-22-21(13-11-17-26)23(31-32(3,4)5)19-25(27-2)30-22/h15-17,20-25H,6-14,18-19H2,1-5H3/t20?,21-,22-,23+,24?,25+/m0/s1
InChIKeyNMSXFHSAXRQASC-DEEAKPAHSA-N
XLogP5.61
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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]propanal?
The IUPAC name of 3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propanal (CID 88804008) is 3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propanal.
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]propanal?
The canonical SMILES for 3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propanal is CCCCCC(C=C[C@@H]1O[C@@H](OC)C[C@@H](O[Si](C)(C)C)[C@H]1CCC=O)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]propanal?
The InChIKey is NMSXFHSAXRQASC-DEEAKPAHSA-N. The full InChI is InChI=1S/C25H46O6Si/c1-6-7-8-12-20(29-24-14-9-10-18-28-24)15-16-22-21(13-11-17-26)23(31-32(3,4)5)19-25(27-2)30-22/h15-17,20-25H,6-14,18-19H2,1-5H3/t20?,21-,22-,23+,24?,25+/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]propanal?
3-[(2S,3S,4R,6R)-6-methoxy-2-[3-(oxan-2-yloxy)oct-1-enyl]-4-trimethylsilyloxyoxan-3-yl]propanal has a molecular weight of 470.72 g/mol, XLogP of 5.61, 14 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]propanal is sourced from PubChem (CID 88804008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).