(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-4,6-dimethyl-3,4-dihydro-2H-oxepin-7-one

C16H28O3Si — CID 71816828

IUPAC(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-4,6-dimethyl-3,4-dihydro-2H-oxepin-7-one
SMILESC=C[C@@H]1OC(=O)C(C)=C[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O3Si/c1-9-13-14(19-20(7,8)16(4,5)6)11(2)10-12(3)15(17)18-13/h9-11,13-14H,1H2,2-8H3/t11-,13+,14+/m1/s1
InChIKeyHIGIRAZPQSJLGD-XBFCOCLRSA-N
MW296.48 g/mol
LogP4.07
Rot. Bonds3

About (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-4,6-dimethyl-3,4-dihydro-2H-oxepin-7-one

(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-4,6-dimethyl-3,4-dihydro-2H-oxepin-7-one (PubChem CID 71816828) has the molecular formula C16H28O3Si and a molecular weight of 296.48 g/mol. Its IUPAC name is (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-4,6-dimethyl-3,4-dihydro-2H-oxepin-7-one.

Molecular Properties

Compound Name(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-4,6-dimethyl-3,4-dihydro-2H-oxepin-7-one
PubChem CID71816828
Molecular FormulaC16H28O3Si
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-4,6-dimethyl-3,4-dihydro-2H-oxepin-7-one
SMILESC=C[C@@H]1OC(=O)C(C)=C[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O3Si/c1-9-13-14(19-20(7,8)16(4,5)6)11(2)10-12(3)15(17)18-13/h9-11,13-14H,1H2,2-8H3/t11-,13+,14+/m1/s1
InChIKeyHIGIRAZPQSJLGD-XBFCOCLRSA-N
XLogP4.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 54.07
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

ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate
CID 71546755
(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one
CID 10220446
ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate
CID 11403840
ethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate
CID 11825882
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 14379849
Ethyl 3-ethenyl-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
CID 15093069
ethyl (2E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhepta-2,6-dienoate
CID 24881280
ethyl (2E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylhepta-2,6-dienoate
CID 42624978
methyl (2E,4R,5R,7E)-8-iodo-2,4,7-trimethyl-5-triethylsilyloxyocta-2,7-dienoate
CID 44466010
(2S,3S)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-1-enyl]-3,5-dimethyl-2,3-dihydropyran-6-one
CID 46180224
ethyl (E,5R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhex-2-enoate
CID 49788313

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-4,6-dimethyl-3,4-dihydro-2H-oxepin-7-one?
The IUPAC name of (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-4,6-dimethyl-3,4-dihydro-2H-oxepin-7-one (CID 71816828) is (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-4,6-dimethyl-3,4-dihydro-2H-oxepin-7-one.
What is the SMILES notation for (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-4,6-dimethyl-3,4-dihydro-2H-oxepin-7-one?
The canonical SMILES for (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-4,6-dimethyl-3,4-dihydro-2H-oxepin-7-one is C=C[C@@H]1OC(=O)C(C)=C[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-4,6-dimethyl-3,4-dihydro-2H-oxepin-7-one?
The InChIKey is HIGIRAZPQSJLGD-XBFCOCLRSA-N. The full InChI is InChI=1S/C16H28O3Si/c1-9-13-14(19-20(7,8)16(4,5)6)11(2)10-12(3)15(17)18-13/h9-11,13-14H,1H2,2-8H3/t11-,13+,14+/m1/s1.
What are the key properties of (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-4,6-dimethyl-3,4-dihydro-2H-oxepin-7-one?
(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-4,6-dimethyl-3,4-dihydro-2H-oxepin-7-one has a molecular weight of 296.48 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-4,6-dimethyl-3,4-dihydro-2H-oxepin-7-one is sourced from PubChem (CID 71816828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).