3-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxocyclohexen-1-yl]prop-2-ynyl]phenyl]prop-2-ynal

C30H42O4Si2 — CID 134923304

IUPAC3-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxocyclohexen-1-yl]prop-2-ynyl]phenyl]prop-2-ynal
SMILESCC(C)(C)[Si](C)(C)OC1C=C(C#CC(O[Si](C)(C)C(C)(C)C)c2ccccc2C#CC=O)C(=O)CC1
InChIInChI=1S/C30H42O4Si2/c1-29(2,3)35(7,8)33-25-18-19-27(32)24(22-25)17-20-28(34-36(9,10)30(4,5)6)26-16-12-11-14-23(26)15-13-21-31/h11-12,14,16,21-22,25,28H,18-19H2,1-10H3
InChIKeyYQTBQZACSXHISM-UHFFFAOYSA-N
MW522.83 g/mol
LogP6.98
Rot. Bonds5

About 3-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxocyclohexen-1-yl]prop-2-ynyl]phenyl]prop-2-ynal

3-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxocyclohexen-1-yl]prop-2-ynyl]phenyl]prop-2-ynal (PubChem CID 134923304) has the molecular formula C30H42O4Si2 and a molecular weight of 522.83 g/mol. Its IUPAC name is 3-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxocyclohexen-1-yl]prop-2-ynyl]phenyl]prop-2-ynal.

Molecular Properties

Compound Name3-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxocyclohexen-1-yl]prop-2-ynyl]phenyl]prop-2-ynal
PubChem CID134923304
Molecular FormulaC30H42O4Si2
Molecular Weight522.83 g/mol
Exact Mass522.26
IUPAC Name3-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxocyclohexen-1-yl]prop-2-ynyl]phenyl]prop-2-ynal
SMILESCC(C)(C)[Si](C)(C)OC1C=C(C#CC(O[Si](C)(C)C(C)(C)C)c2ccccc2C#CC=O)C(=O)CC1
InChIInChI=1S/C30H42O4Si2/c1-29(2,3)35(7,8)33-25-18-19-27(32)24(22-25)17-20-28(34-36(9,10)30(4,5)6)26-16-12-11-14-23(26)15-13-21-31/h11-12,14,16,21-22,25,28H,18-19H2,1-10H3
InChIKeyYQTBQZACSXHISM-UHFFFAOYSA-N
XLogP6.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.83
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxocyclohexen-1-yl]prop-2-ynyl]phenyl]prop-2-ynal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-dimethyl-[1-[2-(2-phenylethynyl)phenyl]-5-trimethylsilylpenta-2,4-diynoxy]silane
CID 15401586
(3-bromocyclopent-2-en-1-yl)oxy-tert-butyl-dimethylsilane
CID 72711441
4-[tert-butyl(dimethyl)silyl]oxy-2-[(2E)-1-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]cyclohex-2-en-1-one
CID 11122706
[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]methanol
CID 46193781
(4S)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-one
CID 10708674
4-[tert-butyl(diphenyl)silyl]oxy-2-iodocyclohex-2-en-1-one
CID 11352003
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-1-one
CID 101128093
(3E)-3-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethylidene]oxolan-2-one
CID 102079562
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobut-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynal
CID 11202744
(2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2R)-5-oxooxolan-2-yl]propanal
CID 10621168
2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]benzoic acid
CID 69196947
tert-butyl-dimethyl-[1-(oxetan-2-yl)-4-phenylbutan-2-yl]oxysilane
CID 101441536

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxocyclohexen-1-yl]prop-2-ynyl]phenyl]prop-2-ynal?
The IUPAC name of 3-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxocyclohexen-1-yl]prop-2-ynyl]phenyl]prop-2-ynal (CID 134923304) is 3-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxocyclohexen-1-yl]prop-2-ynyl]phenyl]prop-2-ynal.
What is the SMILES notation for 3-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxocyclohexen-1-yl]prop-2-ynyl]phenyl]prop-2-ynal?
The canonical SMILES for 3-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxocyclohexen-1-yl]prop-2-ynyl]phenyl]prop-2-ynal is CC(C)(C)[Si](C)(C)OC1C=C(C#CC(O[Si](C)(C)C(C)(C)C)c2ccccc2C#CC=O)C(=O)CC1.
What is the InChIKey of 3-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxocyclohexen-1-yl]prop-2-ynyl]phenyl]prop-2-ynal?
The InChIKey is YQTBQZACSXHISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O4Si2/c1-29(2,3)35(7,8)33-25-18-19-27(32)24(22-25)17-20-28(34-36(9,10)30(4,5)6)26-16-12-11-14-23(26)15-13-21-31/h11-12,14,16,21-22,25,28H,18-19H2,1-10H3.
What are the key properties of 3-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxocyclohexen-1-yl]prop-2-ynyl]phenyl]prop-2-ynal?
3-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxocyclohexen-1-yl]prop-2-ynyl]phenyl]prop-2-ynal has a molecular weight of 522.83 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxy-6-oxocyclohexen-1-yl]prop-2-ynyl]phenyl]prop-2-ynal is sourced from PubChem (CID 134923304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).