methyl (2E,4E,7S)-8-[(2S,6R)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-4-methyl-7-tri(propan-2-yl)silyloxyocta-2,4-dienoate

C25H44O5Si — CID 11048683

IUPACmethyl (2E,4E,7S)-8-[(2S,6R)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-4-methyl-7-tri(propan-2-yl)silyloxyocta-2,4-dienoate
SMILESCOC(=O)/C=C/C(C)=C/C[C@@H](C[C@@H]1C=CC[C@@H](CO)O1)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C25H44O5Si/c1-18(2)31(19(3)4,20(5)6)30-23(14-12-21(7)13-15-25(27)28-8)16-22-10-9-11-24(17-26)29-22/h9-10,12-13,15,18-20,22-24,26H,11,14,16-17H2,1-8H3/b15-13+,21-12+/t22-,23-,24-/m0/s1
InChIKeyMFVJHXVSLSUKRP-QYTOJLLQSA-N
MW452.71 g/mol
LogP5.71
Rot. Bonds12

About methyl (2E,4E,7S)-8-[(2S,6R)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-4-methyl-7-tri(propan-2-yl)silyloxyocta-2,4-dienoate

methyl (2E,4E,7S)-8-[(2S,6R)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-4-methyl-7-tri(propan-2-yl)silyloxyocta-2,4-dienoate (PubChem CID 11048683) has the molecular formula C25H44O5Si and a molecular weight of 452.71 g/mol. Its IUPAC name is methyl (2E,4E,7S)-8-[(2S,6R)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-4-methyl-7-tri(propan-2-yl)silyloxyocta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E,7S)-8-[(2S,6R)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-4-methyl-7-tri(propan-2-yl)silyloxyocta-2,4-dienoate
PubChem CID11048683
Molecular FormulaC25H44O5Si
Molecular Weight452.71 g/mol
Exact Mass452.30
IUPAC Namemethyl (2E,4E,7S)-8-[(2S,6R)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-4-methyl-7-tri(propan-2-yl)silyloxyocta-2,4-dienoate
SMILESCOC(=O)/C=C/C(C)=C/C[C@@H](C[C@@H]1C=CC[C@@H](CO)O1)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C25H44O5Si/c1-18(2)31(19(3)4,20(5)6)30-23(14-12-21(7)13-15-25(27)28-8)16-22-10-9-11-24(17-26)29-22/h9-10,12-13,15,18-20,22-24,26H,11,14,16-17H2,1-8H3/b15-13+,21-12+/t22-,23-,24-/m0/s1
InChIKeyMFVJHXVSLSUKRP-QYTOJLLQSA-N
XLogP5.71
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.71
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4E,7S)-8-[(2S,6R)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-4-methyl-7-tri(propan-2-yl)silyloxyocta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,7S)-8-[(2S,6R)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-4-methyl-7-tri(propan-2-yl)silyloxyocta-2,4-dienoate?
The IUPAC name of methyl (2E,4E,7S)-8-[(2S,6R)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-4-methyl-7-tri(propan-2-yl)silyloxyocta-2,4-dienoate (CID 11048683) is methyl (2E,4E,7S)-8-[(2S,6R)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-4-methyl-7-tri(propan-2-yl)silyloxyocta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E,7S)-8-[(2S,6R)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-4-methyl-7-tri(propan-2-yl)silyloxyocta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E,7S)-8-[(2S,6R)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-4-methyl-7-tri(propan-2-yl)silyloxyocta-2,4-dienoate is COC(=O)/C=C/C(C)=C/C[C@@H](C[C@@H]1C=CC[C@@H](CO)O1)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of methyl (2E,4E,7S)-8-[(2S,6R)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-4-methyl-7-tri(propan-2-yl)silyloxyocta-2,4-dienoate?
The InChIKey is MFVJHXVSLSUKRP-QYTOJLLQSA-N. The full InChI is InChI=1S/C25H44O5Si/c1-18(2)31(19(3)4,20(5)6)30-23(14-12-21(7)13-15-25(27)28-8)16-22-10-9-11-24(17-26)29-22/h9-10,12-13,15,18-20,22-24,26H,11,14,16-17H2,1-8H3/b15-13+,21-12+/t22-,23-,24-/m0/s1.
What are the key properties of methyl (2E,4E,7S)-8-[(2S,6R)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-4-methyl-7-tri(propan-2-yl)silyloxyocta-2,4-dienoate?
methyl (2E,4E,7S)-8-[(2S,6R)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-4-methyl-7-tri(propan-2-yl)silyloxyocta-2,4-dienoate has a molecular weight of 452.71 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,7S)-8-[(2S,6R)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-4-methyl-7-tri(propan-2-yl)silyloxyocta-2,4-dienoate is sourced from PubChem (CID 11048683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).