cis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde

C23H34O5Si — CID 101211129

IUPACcis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde
SMILESCOc1ccc(COC/C=C/[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC2(C=O)C=O)cc1
InChIInChI=1S/C23H34O5Si/c1-22(2,3)29(5,6)28-21-14-23(16-24,17-25)20(21)8-7-13-27-15-18-9-11-19(26-4)12-10-18/h7-12,16-17,20-21H,13-15H2,1-6H3/b8-7+/t20-,21+/m1/s1
InChIKeySSWJXNBJAQMZIL-YCQKYJJGSA-N
MW418.61 g/mol
LogP4.56
Rot. Bonds10

About cis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde

cis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde (PubChem CID 101211129) has the molecular formula C23H34O5Si and a molecular weight of 418.61 g/mol. Its IUPAC name is cis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde.

Molecular Properties

Compound Namecis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde
PubChem CID101211129
Molecular FormulaC23H34O5Si
Molecular Weight418.61 g/mol
Exact Mass418.22
IUPAC Namecis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde
SMILESCOc1ccc(COC/C=C/[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC2(C=O)C=O)cc1
InChIInChI=1S/C23H34O5Si/c1-22(2,3)29(5,6)28-21-14-23(16-24,17-25)20(21)8-7-13-27-15-18-9-11-19(26-4)12-10-18/h7-12,16-17,20-21H,13-15H2,1-6H3/b8-7+/t20-,21+/m1/s1
InChIKeySSWJXNBJAQMZIL-YCQKYJJGSA-N
XLogP4.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(4-methoxyphenyl)methoxymethyl]-4-methylcyclopentan-1-ol
CID 25227644
1-methoxy-4-[[(E)-4-[(4-methoxyphenyl)methoxy]but-2-enoxy]methyl]benzene
CID 14814212
(3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methylcyclopentene-1-carbaldehyde
CID 25229280
(E)-6-[(4-methoxyphenyl)methoxy]-3,3-dimethylhex-4-en-2-one
CID 58932908
(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-[(4-methoxyphenyl)methoxy]oxan-2-one
CID 101429250
tert-butyl-[[4-[4-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]but-2-enoxymethyl]phenyl]methoxy]-dimethylsilane
CID 68636763
tert-butyl-[(1R,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxymethyl]-4-methyl-2-[(E)-2-methylbut-1-enyl]cyclopentyl]oxy-dimethylsilane
CID 25227646
1-[[(Z)-3-iodoprop-2-enoxy]methyl]-4-methoxybenzene
CID 57408009
(1R,2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-3-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclobutan-1-ol
CID 25257173
tert-butyl-[(E,4S)-4-cyclohexyl-5-[(4-methoxyphenyl)methoxy]-4-methylpent-2-enoxy]-dimethylsilane
CID 102109759
3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentanal
CID 20725796
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal
CID 134972578

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde?
The IUPAC name of cis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde (CID 101211129) is cis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde.
What is the SMILES notation for cis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde?
The canonical SMILES for cis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde is COc1ccc(COC/C=C/[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC2(C=O)C=O)cc1.
What is the InChIKey of cis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde?
The InChIKey is SSWJXNBJAQMZIL-YCQKYJJGSA-N. The full InChI is InChI=1S/C23H34O5Si/c1-22(2,3)29(5,6)28-21-14-23(16-24,17-25)20(21)8-7-13-27-15-18-9-11-19(26-4)12-10-18/h7-12,16-17,20-21H,13-15H2,1-6H3/b8-7+/t20-,21+/m1/s1.
What are the key properties of cis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde?
cis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde has a molecular weight of 418.61 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-[(4-methoxyphenyl)methoxy]prop-1-enyl]cyclobutane-1,1-dicarbaldehyde is sourced from PubChem (CID 101211129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).