(2S)-2-but-3-en-2-yl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyran-1-ium-3-one

C17H29O3Si+ — CID 102411417

IUPAC(2S)-2-but-3-en-2-yl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyran-1-ium-3-one
SMILESC=CC(C)[C@@H]1[O+]=C(CCO[Si](C)(C)C(C)(C)C)C=CC1=O
InChIInChI=1S/C17H29O3Si/c1-8-13(2)16-15(18)10-9-14(20-16)11-12-19-21(6,7)17(3,4)5/h8-10,13,16H,1,11-12H2,2-7H3/q+1/t13?,16-/m0/s1
InChIKeyQQTCDXXFVOQHSD-VYIIXAMBSA-N
MW309.50 g/mol
LogP3.83
Rot. Bonds6

About (2S)-2-but-3-en-2-yl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyran-1-ium-3-one

(2S)-2-but-3-en-2-yl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyran-1-ium-3-one (PubChem CID 102411417) has the molecular formula C17H29O3Si+ and a molecular weight of 309.50 g/mol. Its IUPAC name is (2S)-2-but-3-en-2-yl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyran-1-ium-3-one.

Molecular Properties

Compound Name(2S)-2-but-3-en-2-yl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyran-1-ium-3-one
PubChem CID102411417
Molecular FormulaC17H29O3Si+
Molecular Weight309.50 g/mol
Exact Mass309.19
IUPAC Name(2S)-2-but-3-en-2-yl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyran-1-ium-3-one
SMILESC=CC(C)[C@@H]1[O+]=C(CCO[Si](C)(C)C(C)(C)C)C=CC1=O
InChIInChI=1S/C17H29O3Si/c1-8-13(2)16-15(18)10-9-14(20-16)11-12-19-21(6,7)17(3,4)5/h8-10,13,16H,1,11-12H2,2-7H3/q+1/t13?,16-/m0/s1
InChIKeyQQTCDXXFVOQHSD-VYIIXAMBSA-N
XLogP3.83
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-{[tert-Butyl(dimethyl)silyl]oxy}cyclohex-2-en-1-one
CID 10307993
5alpha-(tert-Butyldimethylsiloxy)-2-cyclohexen-1-one
CID 11128022
6-(Tert-butyldimethylsilyloxy)cyclohex-2-enone
CID 102133175
(6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one
CID 173639122
(4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylcyclohex-2-en-1-one
CID 10562928
(5R)-5-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-2-cyclohexen-1-one
CID 10911274
(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 11140513
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-2-en-1-one
CID 11791324
(2R,6S)-6-[(2S)-but-3-en-2-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2H-pyran-5-one
CID 23730191
(2R,6S)-6-[(2R)-but-3-en-2-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2H-pyran-5-one
CID 23730308
(5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-2-en-1-one
CID 53386508
(5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 100939559

Frequently Asked Questions

What is the IUPAC name of (2S)-2-but-3-en-2-yl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyran-1-ium-3-one?
The IUPAC name of (2S)-2-but-3-en-2-yl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyran-1-ium-3-one (CID 102411417) is (2S)-2-but-3-en-2-yl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyran-1-ium-3-one.
What is the SMILES notation for (2S)-2-but-3-en-2-yl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyran-1-ium-3-one?
The canonical SMILES for (2S)-2-but-3-en-2-yl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyran-1-ium-3-one is C=CC(C)[C@@H]1[O+]=C(CCO[Si](C)(C)C(C)(C)C)C=CC1=O.
What is the InChIKey of (2S)-2-but-3-en-2-yl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyran-1-ium-3-one?
The InChIKey is QQTCDXXFVOQHSD-VYIIXAMBSA-N. The full InChI is InChI=1S/C17H29O3Si/c1-8-13(2)16-15(18)10-9-14(20-16)11-12-19-21(6,7)17(3,4)5/h8-10,13,16H,1,11-12H2,2-7H3/q+1/t13?,16-/m0/s1.
What are the key properties of (2S)-2-but-3-en-2-yl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyran-1-ium-3-one?
(2S)-2-but-3-en-2-yl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyran-1-ium-3-one has a molecular weight of 309.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-but-3-en-2-yl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyran-1-ium-3-one is sourced from PubChem (CID 102411417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).