(2S,3S)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-1-enyl]-3,5-dimethyl-2,3-dihydropyran-6-one

C18H32O3Si — CID 46180224

IUPAC(2S,3S)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-1-enyl]-3,5-dimethyl-2,3-dihydropyran-6-one
SMILESCC1=C[C@H](C)[C@@H](/C=C(\C)CCO[Si](C)(C)C(C)(C)C)OC1=O
InChIInChI=1S/C18H32O3Si/c1-13(9-10-20-22(7,8)18(4,5)6)11-16-14(2)12-15(3)17(19)21-16/h11-12,14,16H,9-10H2,1-8H3/b13-11+/t14-,16+/m0/s1
InChIKeyVTUWCQIYHQOIQP-BALAJYPESA-N
MW324.54 g/mol
LogP4.85
Rot. Bonds5

About (2S,3S)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-1-enyl]-3,5-dimethyl-2,3-dihydropyran-6-one

(2S,3S)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-1-enyl]-3,5-dimethyl-2,3-dihydropyran-6-one (PubChem CID 46180224) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is (2S,3S)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-1-enyl]-3,5-dimethyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3S)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-1-enyl]-3,5-dimethyl-2,3-dihydropyran-6-one
PubChem CID46180224
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Name(2S,3S)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-1-enyl]-3,5-dimethyl-2,3-dihydropyran-6-one
SMILESCC1=C[C@H](C)[C@@H](/C=C(\C)CCO[Si](C)(C)C(C)(C)C)OC1=O
InChIInChI=1S/C18H32O3Si/c1-13(9-10-20-22(7,8)18(4,5)6)11-16-14(2)12-15(3)17(19)21-16/h11-12,14,16H,9-10H2,1-8H3/b13-11+/t14-,16+/m0/s1
InChIKeyVTUWCQIYHQOIQP-BALAJYPESA-N
XLogP4.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 54.85
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 (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 10084653
ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate
CID 71546755
ethyl (E,4S)-5,5-dimethyl-4-triethylsilyloxyhex-2-enoate
CID 5468978
ethyl (E,4R)-4-tri(propan-2-yl)silyloxyhex-2-enoate
CID 5468979
(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
CID 13442959
CID 13442959
ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 14260361
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 (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate
CID 23642892

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-1-enyl]-3,5-dimethyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3S)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-1-enyl]-3,5-dimethyl-2,3-dihydropyran-6-one (CID 46180224) is (2S,3S)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-1-enyl]-3,5-dimethyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3S)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-1-enyl]-3,5-dimethyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3S)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-1-enyl]-3,5-dimethyl-2,3-dihydropyran-6-one is CC1=C[C@H](C)[C@@H](/C=C(\C)CCO[Si](C)(C)C(C)(C)C)OC1=O.
What is the InChIKey of (2S,3S)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-1-enyl]-3,5-dimethyl-2,3-dihydropyran-6-one?
The InChIKey is VTUWCQIYHQOIQP-BALAJYPESA-N. The full InChI is InChI=1S/C18H32O3Si/c1-13(9-10-20-22(7,8)18(4,5)6)11-16-14(2)12-15(3)17(19)21-16/h11-12,14,16H,9-10H2,1-8H3/b13-11+/t14-,16+/m0/s1.
What are the key properties of (2S,3S)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-1-enyl]-3,5-dimethyl-2,3-dihydropyran-6-one?
(2S,3S)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-1-enyl]-3,5-dimethyl-2,3-dihydropyran-6-one has a molecular weight of 324.54 g/mol, XLogP of 4.85, 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)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-1-enyl]-3,5-dimethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 46180224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).