(2S,3S)-2-[(E)-prop-1-enyl]-3-(2-trimethylsilylethoxy)-2,3-dihydropyran-6-one

C13H22O3Si — CID 100929418

IUPAC(2S,3S)-2-[(E)-prop-1-enyl]-3-(2-trimethylsilylethoxy)-2,3-dihydropyran-6-one
SMILESC/C=C/[C@@H]1OC(=O)C=C[C@@H]1OCC[Si](C)(C)C
InChIInChI=1S/C13H22O3Si/c1-5-6-12-11(7-8-13(14)16-12)15-9-10-17(2,3)4/h5-8,11-12H,9-10H2,1-4H3/b6-5+/t11-,12-/m0/s1
InChIKeyDZHANXLLSYNSAR-WTIVYXKASA-N
MW254.40 g/mol
LogP2.77
Rot. Bonds5

About (2S,3S)-2-[(E)-prop-1-enyl]-3-(2-trimethylsilylethoxy)-2,3-dihydropyran-6-one

(2S,3S)-2-[(E)-prop-1-enyl]-3-(2-trimethylsilylethoxy)-2,3-dihydropyran-6-one (PubChem CID 100929418) has the molecular formula C13H22O3Si and a molecular weight of 254.40 g/mol. Its IUPAC name is (2S,3S)-2-[(E)-prop-1-enyl]-3-(2-trimethylsilylethoxy)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3S)-2-[(E)-prop-1-enyl]-3-(2-trimethylsilylethoxy)-2,3-dihydropyran-6-one
PubChem CID100929418
Molecular FormulaC13H22O3Si
Molecular Weight254.40 g/mol
Exact Mass254.13
IUPAC Name(2S,3S)-2-[(E)-prop-1-enyl]-3-(2-trimethylsilylethoxy)-2,3-dihydropyran-6-one
SMILESC/C=C/[C@@H]1OC(=O)C=C[C@@H]1OCC[Si](C)(C)C
InChIInChI=1S/C13H22O3Si/c1-5-6-12-11(7-8-13(14)16-12)15-9-10-17(2,3)4/h5-8,11-12H,9-10H2,1-4H3/b6-5+/t11-,12-/m0/s1
InChIKeyDZHANXLLSYNSAR-WTIVYXKASA-N
XLogP2.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.77
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

2-(Prop-2-enoxymethyl)-2,3-dihydropyran-6-one
CID 12213804
Phomalactone acetate
CID 10058507
ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 5468981
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6,6-trifluorohex-2-enoate
CID 11681414
ethyl (2E)-3-trimethylsilylhexa-2,5-dienoate
CID 11845191
methyl (E)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 13838010
methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 13838011
[(2S,3R)-2-methyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 134854496
methyl (Z)-4-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 134907379
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 10084653
[(2R,3S,6S)-3-acetyloxy-6-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10892295
2(5H)-Furanone, 5-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-, (S)-
CID 11042497

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(E)-prop-1-enyl]-3-(2-trimethylsilylethoxy)-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3S)-2-[(E)-prop-1-enyl]-3-(2-trimethylsilylethoxy)-2,3-dihydropyran-6-one (CID 100929418) is (2S,3S)-2-[(E)-prop-1-enyl]-3-(2-trimethylsilylethoxy)-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3S)-2-[(E)-prop-1-enyl]-3-(2-trimethylsilylethoxy)-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3S)-2-[(E)-prop-1-enyl]-3-(2-trimethylsilylethoxy)-2,3-dihydropyran-6-one is C/C=C/[C@@H]1OC(=O)C=C[C@@H]1OCC[Si](C)(C)C.
What is the InChIKey of (2S,3S)-2-[(E)-prop-1-enyl]-3-(2-trimethylsilylethoxy)-2,3-dihydropyran-6-one?
The InChIKey is DZHANXLLSYNSAR-WTIVYXKASA-N. The full InChI is InChI=1S/C13H22O3Si/c1-5-6-12-11(7-8-13(14)16-12)15-9-10-17(2,3)4/h5-8,11-12H,9-10H2,1-4H3/b6-5+/t11-,12-/m0/s1.
What are the key properties of (2S,3S)-2-[(E)-prop-1-enyl]-3-(2-trimethylsilylethoxy)-2,3-dihydropyran-6-one?
(2S,3S)-2-[(E)-prop-1-enyl]-3-(2-trimethylsilylethoxy)-2,3-dihydropyran-6-one has a molecular weight of 254.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(E)-prop-1-enyl]-3-(2-trimethylsilylethoxy)-2,3-dihydropyran-6-one is sourced from PubChem (CID 100929418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).