(2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-en-2-yl]-2,3-dihydropyran-6-one

C18H32O3Si — CID 135012505

IUPAC(2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-en-2-yl]-2,3-dihydropyran-6-one
SMILESC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C18H32O3Si/c1-9-11-15(21-22(7,8)17(2,3)4)18(5,6)14-12-10-13-16(19)20-14/h9-11,13-15H,12H2,1-8H3/b11-9+/t14-,15-/m0/s1
InChIKeyCFWPVESGEZPBEJ-WWUQSUGHSA-N
MW324.54 g/mol
LogP4.85
Rot. Bonds5

About (2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-en-2-yl]-2,3-dihydropyran-6-one

(2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-en-2-yl]-2,3-dihydropyran-6-one (PubChem CID 135012505) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is (2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-en-2-yl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-en-2-yl]-2,3-dihydropyran-6-one
PubChem CID135012505
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Name(2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-en-2-yl]-2,3-dihydropyran-6-one
SMILESC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C18H32O3Si/c1-9-11-15(21-22(7,8)17(2,3)4)18(5,6)14-12-10-13-16(19)20-14/h9-11,13-15H,12H2,1-8H3/b11-9+/t14-,15-/m0/s1
InChIKeyCFWPVESGEZPBEJ-WWUQSUGHSA-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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Launch Full Analysis

Related Compounds

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
(2S)-2-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]-2,3-dihydropyran-6-one
CID 10926661
ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521
(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydropyran-6-one
CID 11107972
ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 11197810
methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 11259620
(2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methyl-3H-pyran-6-one
CID 11346276
methyl (2E,4S,5R,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethyldeca-2,8-dienoate
CID 11394194
ethyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-enoate
CID 11403840
ethyl (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoate
CID 11619467
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 14379849

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-en-2-yl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-en-2-yl]-2,3-dihydropyran-6-one (CID 135012505) is (2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-en-2-yl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-en-2-yl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-en-2-yl]-2,3-dihydropyran-6-one is C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1CC=CC(=O)O1.
What is the InChIKey of (2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-en-2-yl]-2,3-dihydropyran-6-one?
The InChIKey is CFWPVESGEZPBEJ-WWUQSUGHSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-9-11-15(21-22(7,8)17(2,3)4)18(5,6)14-12-10-13-16(19)20-14/h9-11,13-15H,12H2,1-8H3/b11-9+/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-en-2-yl]-2,3-dihydropyran-6-one?
(2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-en-2-yl]-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)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-en-2-yl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 135012505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).