1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one

C37H54O6Si — CID 134879195

IUPAC1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one
SMILESCC(/C=C/CO[C@@]1(C(=O)CC(COCc2ccccc2)COCc2ccccc2)CCCO1)=C\CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H54O6Si/c1-31(17-14-25-43-44(5,6)36(2,3)4)16-13-23-41-37(22-15-24-42-37)35(38)26-34(29-39-27-32-18-9-7-10-19-32)30-40-28-33-20-11-8-12-21-33/h7-13,16-21,34H,14-15,22-30H2,1-6H3/b16-13+,31-17+/t37-/m0/s1
InChIKeyXIHOEPJJQIVMDR-ZEUNZOKTSA-N
MW622.92 g/mol
LogP8.43
Rot. Bonds19

About 1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one

1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one (PubChem CID 134879195) has the molecular formula C37H54O6Si and a molecular weight of 622.92 g/mol. Its IUPAC name is 1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one
PubChem CID134879195
Molecular FormulaC37H54O6Si
Molecular Weight622.92 g/mol
Exact Mass622.37
IUPAC Name1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one
SMILESCC(/C=C/CO[C@@]1(C(=O)CC(COCc2ccccc2)COCc2ccccc2)CCCO1)=C\CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H54O6Si/c1-31(17-14-25-43-44(5,6)36(2,3)4)16-13-23-41-37(22-15-24-42-37)35(38)26-34(29-39-27-32-18-9-7-10-19-32)30-40-28-33-20-11-8-12-21-33/h7-13,16-21,34H,14-15,22-30H2,1-6H3/b16-13+,31-17+/t37-/m0/s1
InChIKeyXIHOEPJJQIVMDR-ZEUNZOKTSA-N
XLogP8.43
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.92
LogP ≤ 58.43
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 134837826
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(diphenyl)silyl]oxyethanone
CID 10886103
dimethyl (4S,5S)-4-[(1R)-1-[(4R,5R)-2,2-diethyl-5-[(5R,6R)-6-methyl-7-phenyl-5-phenylmethoxyheptanoyl]-1,3-dioxolan-4-yl]-2-ethoxy-2-oxo-1-trimethylsilyloxyethyl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 10898138
(3aR,7aR)-3a-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxybutyl]-2,2-dimethyl-7,7a-dihydro-1,3-benzodioxol-4-one
CID 11284839
(3R,4aS,6S,8aR)-4a-[1,3-bis(phenylmethoxy)propan-2-yl]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylspiro[1,5,6,8a-tetrahydroisochromene-3,2'-oxolane]-4-one
CID 11445061
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanone
CID 11732594
1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone
CID 11763323
[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl] (2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolane-2-carboxylate
CID 11977357
(2R,4R,5R)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-phenyl-1,3-dioxane-4-carbaldehyde
CID 14061534
(E)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]prop-2-en-1-one
CID 14081631
(E,3S,7S,8S)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one
CID 14262213
2-((R)-1-((4R,5R)-5-((R)-1-(Benzyloxy)allyl)-2,2-dimethyl-1,3-dioxolan-4-yl)allyl)-3-((tert-butyldimethylsilyl)oxy)-6-(((tert-butyldimethylsilyl)oxy)methyl)-4H-pyran-4-one
CID 52918496

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one?
The IUPAC name of 1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one (CID 134879195) is 1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one.
What is the SMILES notation for 1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one?
The canonical SMILES for 1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one is CC(/C=C/CO[C@@]1(C(=O)CC(COCc2ccccc2)COCc2ccccc2)CCCO1)=C\CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one?
The InChIKey is XIHOEPJJQIVMDR-ZEUNZOKTSA-N. The full InChI is InChI=1S/C37H54O6Si/c1-31(17-14-25-43-44(5,6)36(2,3)4)16-13-23-41-37(22-15-24-42-37)35(38)26-34(29-39-27-32-18-9-7-10-19-32)30-40-28-33-20-11-8-12-21-33/h7-13,16-21,34H,14-15,22-30H2,1-6H3/b16-13+,31-17+/t37-/m0/s1.
What are the key properties of 1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one?
1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one has a molecular weight of 622.92 g/mol, XLogP of 8.43, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one is sourced from PubChem (CID 134879195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).