(4R)-4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one

C12H18O4Si — CID 129404189

IUPAC(4R)-4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one
SMILESCOC1=C(OC)[C@](O)(C#CC[Si](C)(C)C)C1=O
InChIInChI=1S/C12H18O4Si/c1-15-9-10(13)12(14,11(9)16-2)7-6-8-17(3,4)5/h14H,8H2,1-5H3/t12-/m0/s1
InChIKeyPHWHZYURBSFKOE-LBPRGKRZSA-N
MW254.36 g/mol
LogP1.15
Rot. Bonds3

About (4R)-4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one

(4R)-4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one (PubChem CID 129404189) has the molecular formula C12H18O4Si and a molecular weight of 254.36 g/mol. Its IUPAC name is (4R)-4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name(4R)-4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one
PubChem CID129404189
Molecular FormulaC12H18O4Si
Molecular Weight254.36 g/mol
Exact Mass254.10
IUPAC Name(4R)-4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one
SMILESCOC1=C(OC)[C@](O)(C#CC[Si](C)(C)C)C1=O
InChIInChI=1S/C12H18O4Si/c1-15-9-10(13)12(14,11(9)16-2)7-6-8-17(3,4)5/h14H,8H2,1-5H3/t12-/m0/s1
InChIKeyPHWHZYURBSFKOE-LBPRGKRZSA-N
XLogP1.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2,3-dimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one
CID 15004570
4-(3-carbazol-9-ylprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 10545599
4-ethynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one
CID 14813456
(5R)-5-(hydroxymethyl)-4-methoxy-3,5-dimethylfuran-2-one
CID 101253393
(1R,5S,6S,8R)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one
CID 25240564
(1S,5R,6S,8S)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one
CID 25240565
(1R,5S,6R,8R)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one
CID 10538809
4-hydroxy-2,3-dimethoxy-4-(2-methoxycyclohexen-1-yl)cyclobut-2-en-1-one
CID 102153604
(1S,5S,8R)-5-hydroxy-3,4-dimethoxy-6-methylidenetricyclo[6.3.0.01,5]undec-3-en-2-one
CID 10777069
6-hydroxy-2-methoxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one
CID 101414190
2-tert-butyl-4-hydroxy-3-methoxy-4-pyridin-2-ylcyclobut-2-en-1-one
CID 132608662
(5R)-3,5-dihydroxy-2-methoxy-5-methylcyclohex-2-ene-1,4-dione
CID 170988459

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one?
The IUPAC name of (4R)-4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one (CID 129404189) is (4R)-4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one.
What is the SMILES notation for (4R)-4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one?
The canonical SMILES for (4R)-4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one is COC1=C(OC)[C@](O)(C#CC[Si](C)(C)C)C1=O.
What is the InChIKey of (4R)-4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one?
The InChIKey is PHWHZYURBSFKOE-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18O4Si/c1-15-9-10(13)12(14,11(9)16-2)7-6-8-17(3,4)5/h14H,8H2,1-5H3/t12-/m0/s1.
What are the key properties of (4R)-4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one?
(4R)-4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one has a molecular weight of 254.36 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one is sourced from PubChem (CID 129404189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).