4-hydroxy-2,3-dimethoxy-4-[1-[(2-methylpropan-2-yl)oxy]-3,3-bis(trimethylsilyl)propa-1,2-dienyl]cyclobut-2-en-1-one

C19H34O5Si2 — CID 10668587

IUPAC4-hydroxy-2,3-dimethoxy-4-[1-[(2-methylpropan-2-yl)oxy]-3,3-bis(trimethylsilyl)propa-1,2-dienyl]cyclobut-2-en-1-one
SMILESCOC1=C(OC)C(O)(C(=C=C([Si](C)(C)C)[Si](C)(C)C)OC(C)(C)C)C1=O
InChIInChI=1S/C19H34O5Si2/c1-18(2,3)24-13(12-14(25(6,7)8)26(9,10)11)19(21)16(20)15(22-4)17(19)23-5/h21H,1-11H3
InChIKeyJUIDPRMVLMQBRH-UHFFFAOYSA-N
MW398.65 g/mol
LogP3.78
Rot. Bonds6

About 4-hydroxy-2,3-dimethoxy-4-[1-[(2-methylpropan-2-yl)oxy]-3,3-bis(trimethylsilyl)propa-1,2-dienyl]cyclobut-2-en-1-one

4-hydroxy-2,3-dimethoxy-4-[1-[(2-methylpropan-2-yl)oxy]-3,3-bis(trimethylsilyl)propa-1,2-dienyl]cyclobut-2-en-1-one (PubChem CID 10668587) has the molecular formula C19H34O5Si2 and a molecular weight of 398.65 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethoxy-4-[1-[(2-methylpropan-2-yl)oxy]-3,3-bis(trimethylsilyl)propa-1,2-dienyl]cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2,3-dimethoxy-4-[1-[(2-methylpropan-2-yl)oxy]-3,3-bis(trimethylsilyl)propa-1,2-dienyl]cyclobut-2-en-1-one
PubChem CID10668587
Molecular FormulaC19H34O5Si2
Molecular Weight398.65 g/mol
Exact Mass398.19
IUPAC Name4-hydroxy-2,3-dimethoxy-4-[1-[(2-methylpropan-2-yl)oxy]-3,3-bis(trimethylsilyl)propa-1,2-dienyl]cyclobut-2-en-1-one
SMILESCOC1=C(OC)C(O)(C(=C=C([Si](C)(C)C)[Si](C)(C)C)OC(C)(C)C)C1=O
InChIInChI=1S/C19H34O5Si2/c1-18(2,3)24-13(12-14(25(6,7)8)26(9,10)11)19(21)16(20)15(22-4)17(19)23-5/h21H,1-11H3
InChIKeyJUIDPRMVLMQBRH-UHFFFAOYSA-N
XLogP3.78
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.65
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-Cyclobuten-1-one, 2,3-diethoxy-4-hydroxy-4-[(trimethylsilyl)ethynyl]-
CID 11000066
4-Hydroxy-2,3-dimethoxy-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
CID 85574271
3,4-Diisopropoxy-2-hydroxy-2-methylcyclobut-3-ene-1-one
CID 14140277
4-Hydroxy-2,3-dimethoxy-4-(1-methoxy-3-trimethylsilylhexa-1,2-dienyl)cyclobut-2-en-1-one
CID 10592256
4-[Tert-butyl(dimethyl)silyl]oxy-4-methyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 14140288
2,3-Diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one
CID 15191215
4-Hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one
CID 14689912
2,3-Dibutoxy-4-hydroxy-4-methylcyclobut-2-en-1-one
CID 89960827
6-[Bis(trimethylsilyl)methylidene]-4-hydroxy-2,3-dimethoxy-5-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-one
CID 10548913
4-Hydroxy-2,3-dimethoxy-4-(5-methyl-1-trimethylsilylhexa-3,4-dien-1-yn-3-yl)cyclobut-2-en-1-one
CID 10590797
4-Hydroxy-2,3-di(propan-2-yloxy)-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
CID 14140284
(4R)-4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one
CID 129404189

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-dimethoxy-4-[1-[(2-methylpropan-2-yl)oxy]-3,3-bis(trimethylsilyl)propa-1,2-dienyl]cyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-2,3-dimethoxy-4-[1-[(2-methylpropan-2-yl)oxy]-3,3-bis(trimethylsilyl)propa-1,2-dienyl]cyclobut-2-en-1-one (CID 10668587) is 4-hydroxy-2,3-dimethoxy-4-[1-[(2-methylpropan-2-yl)oxy]-3,3-bis(trimethylsilyl)propa-1,2-dienyl]cyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2,3-dimethoxy-4-[1-[(2-methylpropan-2-yl)oxy]-3,3-bis(trimethylsilyl)propa-1,2-dienyl]cyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-2,3-dimethoxy-4-[1-[(2-methylpropan-2-yl)oxy]-3,3-bis(trimethylsilyl)propa-1,2-dienyl]cyclobut-2-en-1-one is COC1=C(OC)C(O)(C(=C=C([Si](C)(C)C)[Si](C)(C)C)OC(C)(C)C)C1=O.
What is the InChIKey of 4-hydroxy-2,3-dimethoxy-4-[1-[(2-methylpropan-2-yl)oxy]-3,3-bis(trimethylsilyl)propa-1,2-dienyl]cyclobut-2-en-1-one?
The InChIKey is JUIDPRMVLMQBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O5Si2/c1-18(2,3)24-13(12-14(25(6,7)8)26(9,10)11)19(21)16(20)15(22-4)17(19)23-5/h21H,1-11H3.
What are the key properties of 4-hydroxy-2,3-dimethoxy-4-[1-[(2-methylpropan-2-yl)oxy]-3,3-bis(trimethylsilyl)propa-1,2-dienyl]cyclobut-2-en-1-one?
4-hydroxy-2,3-dimethoxy-4-[1-[(2-methylpropan-2-yl)oxy]-3,3-bis(trimethylsilyl)propa-1,2-dienyl]cyclobut-2-en-1-one has a molecular weight of 398.65 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,3-dimethoxy-4-[1-[(2-methylpropan-2-yl)oxy]-3,3-bis(trimethylsilyl)propa-1,2-dienyl]cyclobut-2-en-1-one is sourced from PubChem (CID 10668587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).