(3S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3-propan-2-yloxolan-2-one

C16H30O3Si — CID 10542120

IUPAC(3S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3-propan-2-yloxolan-2-one
SMILESC=C[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)[C@H]1C(C)C
InChIInChI=1S/C16H30O3Si/c1-9-12-13(19-15(17)14(12)11(2)3)10-18-20(7,8)16(4,5)6/h9,11-14H,1,10H2,2-8H3/t12-,13+,14-/m0/s1
InChIKeyXGMTZCRBTCDWHM-MJBXVCDLSA-N
MW298.50 g/mol
LogP4.01
Rot. Bonds5

About (3S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3-propan-2-yloxolan-2-one

(3S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3-propan-2-yloxolan-2-one (PubChem CID 10542120) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is (3S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3-propan-2-yloxolan-2-one
PubChem CID10542120
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Name(3S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3-propan-2-yloxolan-2-one
SMILESC=C[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)[C@H]1C(C)C
InChIInChI=1S/C16H30O3Si/c1-9-12-13(19-15(17)14(12)11(2)3)10-18-20(7,8)16(4,5)6/h9,11-14H,1,10H2,2-8H3/t12-,13+,14-/m0/s1
InChIKeyXGMTZCRBTCDWHM-MJBXVCDLSA-N
XLogP4.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dimethyl-3-prop-1-en-2-yloxolan-2-one
CID 146018116
(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-prop-1-en-2-yloxolan-2-one
CID 146018117
(3S,4R,5R)-3-methyl-4-prop-1-en-2-yl-5-[2-tri(propan-2-yl)silyloxyethyl]oxolan-2-one
CID 10759622
(3S,4R,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethenyl-3-methyloxolan-2-one
CID 10107970
(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyloxolan-2-one
CID 10332655
(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyloxolan-2-one
CID 10422563
(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethenyloxolan-2-one
CID 10423285
(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3-methyloxolan-2-one
CID 10445854
(3R,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-chloroethyl)-4-ethenyloxolan-2-one
CID 10519641
(3S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(2-chloroethyl)-4-ethenyloxolan-2-one
CID 10543622
(5S)-3-prop-2-enyl-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one
CID 10828947
ethyl (3R,3aS,4S,7aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carboxylate
CID 10925868

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3-propan-2-yloxolan-2-one?
The IUPAC name of (3S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3-propan-2-yloxolan-2-one (CID 10542120) is (3S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3-propan-2-yloxolan-2-one.
What is the SMILES notation for (3S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3-propan-2-yloxolan-2-one?
The canonical SMILES for (3S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3-propan-2-yloxolan-2-one is C=C[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)[C@H]1C(C)C.
What is the InChIKey of (3S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3-propan-2-yloxolan-2-one?
The InChIKey is XGMTZCRBTCDWHM-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-9-12-13(19-15(17)14(12)11(2)3)10-18-20(7,8)16(4,5)6/h9,11-14H,1,10H2,2-8H3/t12-,13+,14-/m0/s1.
What are the key properties of (3S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3-propan-2-yloxolan-2-one?
(3S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3-propan-2-yloxolan-2-one has a molecular weight of 298.50 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethenyl-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 10542120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).