1-[(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one

C23H44O4Si2 — CID 10765587

IUPAC1-[(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O4Si2/c1-15(2)13-17(24)16-14-18(26-28(9,10)22(3,4)5)20-21(25-20)19(16)27-29(11,12)23(6,7)8/h16,18-21H,1,13-14H2,2-12H3/t16-,18-,19-,20-,21+/m0/s1
InChIKeyFUODDZUJRJBODM-RKFFNLMFSA-N
MW440.77 g/mol
LogP6.09
Rot. Bonds7

About 1-[(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one

1-[(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one (PubChem CID 10765587) has the molecular formula C23H44O4Si2 and a molecular weight of 440.77 g/mol. Its IUPAC name is 1-[(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-[(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one
PubChem CID10765587
Molecular FormulaC23H44O4Si2
Molecular Weight440.77 g/mol
Exact Mass440.28
IUPAC Name1-[(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O4Si2/c1-15(2)13-17(24)16-14-18(26-28(9,10)22(3,4)5)20-21(25-20)19(16)27-29(11,12)23(6,7)8/h16,18-21H,1,13-14H2,2-12H3/t16-,18-,19-,20-,21+/m0/s1
InChIKeyFUODDZUJRJBODM-RKFFNLMFSA-N
XLogP6.09
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.77
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one with MolForge

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Related Compounds

methyl (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate
CID 46188176
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
methyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolane-3-carboxylate
CID 67078588
(1S,2R,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-ol
CID 11336424
methyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate
CID 11015241
3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclopentyl]propan-1-one
CID 101431106
1-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 102367454
[(2R,3S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-cyano-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 11744036
methyl (1R,4S,5S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 156771632
(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 124639963
[(3aR,4S,5S,7R,7aR)-7-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
CID 169294465
1-[(1R,2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylcyclopentyl]ethanone
CID 59619318

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one?
The IUPAC name of 1-[(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one (CID 10765587) is 1-[(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-[(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one?
The canonical SMILES for 1-[(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one is C=C(C)CC(=O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one?
The InChIKey is FUODDZUJRJBODM-RKFFNLMFSA-N. The full InChI is InChI=1S/C23H44O4Si2/c1-15(2)13-17(24)16-14-18(26-28(9,10)22(3,4)5)20-21(25-20)19(16)27-29(11,12)23(6,7)8/h16,18-21H,1,13-14H2,2-12H3/t16-,18-,19-,20-,21+/m0/s1.
What are the key properties of 1-[(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one?
1-[(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one has a molecular weight of 440.77 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one is sourced from PubChem (CID 10765587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).