2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-2,2-dimethyl-4-[(1S)-1-[(2R)-oxiran-2-yl]ethyl]-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane

C25H46O5Si — CID 23629186

IUPAC2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-2,2-dimethyl-4-[(1S)-1-[(2R)-oxiran-2-yl]ethyl]-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane
SMILESC/C=C\[C@H](C)/C=C(\C)[C@@H](OCOCC[Si](C)(C)C)[C@H]1COC(C)(C)O[C@H]1[C@H](C)[C@@H]1CO1
InChIInChI=1S/C25H46O5Si/c1-10-11-18(2)14-19(3)23(28-17-26-12-13-31(7,8)9)21-15-29-25(5,6)30-24(21)20(4)22-16-27-22/h10-11,14,18,20-24H,12-13,15-17H2,1-9H3/b11-10-,19-14+/t18-,20+,21+,22-,23+,24-/m0/s1
InChIKeyFHISWAOPLXPKIJ-MGJAGSKHSA-N
MW454.72 g/mol
LogP5.64
Rot. Bonds12

About 2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-2,2-dimethyl-4-[(1S)-1-[(2R)-oxiran-2-yl]ethyl]-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane

2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-2,2-dimethyl-4-[(1S)-1-[(2R)-oxiran-2-yl]ethyl]-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane (PubChem CID 23629186) has the molecular formula C25H46O5Si and a molecular weight of 454.72 g/mol. Its IUPAC name is 2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-2,2-dimethyl-4-[(1S)-1-[(2R)-oxiran-2-yl]ethyl]-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-2,2-dimethyl-4-[(1S)-1-[(2R)-oxiran-2-yl]ethyl]-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane
PubChem CID23629186
Molecular FormulaC25H46O5Si
Molecular Weight454.72 g/mol
Exact Mass454.31
IUPAC Name2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-2,2-dimethyl-4-[(1S)-1-[(2R)-oxiran-2-yl]ethyl]-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane
SMILESC/C=C\[C@H](C)/C=C(\C)[C@@H](OCOCC[Si](C)(C)C)[C@H]1COC(C)(C)O[C@H]1[C@H](C)[C@@H]1CO1
InChIInChI=1S/C25H46O5Si/c1-10-11-18(2)14-19(3)23(28-17-26-12-13-31(7,8)9)21-15-29-25(5,6)30-24(21)20(4)22-16-27-22/h10-11,14,18,20-24H,12-13,15-17H2,1-9H3/b11-10-,19-14+/t18-,20+,21+,22-,23+,24-/m0/s1
InChIKeyFHISWAOPLXPKIJ-MGJAGSKHSA-N
XLogP5.64
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-2,2-dimethyl-4-[(1S)-1-[(2R)-oxiran-2-yl]ethyl]-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-2,2-dimethyl-4-[(1S)-1-[(2R)-oxiran-2-yl]ethyl]-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane (CID 23629186) is 2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-2,2-dimethyl-4-[(1S)-1-[(2R)-oxiran-2-yl]ethyl]-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-2,2-dimethyl-4-[(1S)-1-[(2R)-oxiran-2-yl]ethyl]-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-2,2-dimethyl-4-[(1S)-1-[(2R)-oxiran-2-yl]ethyl]-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane is C/C=C\[C@H](C)/C=C(\C)[C@@H](OCOCC[Si](C)(C)C)[C@H]1COC(C)(C)O[C@H]1[C@H](C)[C@@H]1CO1.
What is the InChIKey of 2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-2,2-dimethyl-4-[(1S)-1-[(2R)-oxiran-2-yl]ethyl]-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane?
The InChIKey is FHISWAOPLXPKIJ-MGJAGSKHSA-N. The full InChI is InChI=1S/C25H46O5Si/c1-10-11-18(2)14-19(3)23(28-17-26-12-13-31(7,8)9)21-15-29-25(5,6)30-24(21)20(4)22-16-27-22/h10-11,14,18,20-24H,12-13,15-17H2,1-9H3/b11-10-,19-14+/t18-,20+,21+,22-,23+,24-/m0/s1.
What are the key properties of 2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-2,2-dimethyl-4-[(1S)-1-[(2R)-oxiran-2-yl]ethyl]-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane?
2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-2,2-dimethyl-4-[(1S)-1-[(2R)-oxiran-2-yl]ethyl]-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane has a molecular weight of 454.72 g/mol, XLogP of 5.64, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2E,4S,5Z)-1-[(4S,5S)-2,2-dimethyl-4-[(1S)-1-[(2R)-oxiran-2-yl]ethyl]-1,3-dioxan-5-yl]-2,4-dimethylhepta-2,5-dienoxy]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 23629186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).