(2R,5S,6R)-2-tert-butyl-6-methyl-5-(3-trimethylsilylbuta-1,2-dienyl)-1,3-dioxan-4-one

C16H28O3Si — CID 134983316

IUPAC(2R,5S,6R)-2-tert-butyl-6-methyl-5-(3-trimethylsilylbuta-1,2-dienyl)-1,3-dioxan-4-one
SMILESCC(=C=C[C@@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C)[Si](C)(C)C
InChIInChI=1S/C16H28O3Si/c1-11(20(6,7)8)9-10-13-12(2)18-15(16(3,4)5)19-14(13)17/h10,12-13,15H,1-8H3/t9?,12-,13+,15-/m1/s1
InChIKeyKQUSTYRLCSQGAH-JICPXENXSA-N
MW296.48 g/mol
LogP3.92
Rot. Bonds2

About (2R,5S,6R)-2-tert-butyl-6-methyl-5-(3-trimethylsilylbuta-1,2-dienyl)-1,3-dioxan-4-one

(2R,5S,6R)-2-tert-butyl-6-methyl-5-(3-trimethylsilylbuta-1,2-dienyl)-1,3-dioxan-4-one (PubChem CID 134983316) has the molecular formula C16H28O3Si and a molecular weight of 296.48 g/mol. Its IUPAC name is (2R,5S,6R)-2-tert-butyl-6-methyl-5-(3-trimethylsilylbuta-1,2-dienyl)-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5S,6R)-2-tert-butyl-6-methyl-5-(3-trimethylsilylbuta-1,2-dienyl)-1,3-dioxan-4-one
PubChem CID134983316
Molecular FormulaC16H28O3Si
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name(2R,5S,6R)-2-tert-butyl-6-methyl-5-(3-trimethylsilylbuta-1,2-dienyl)-1,3-dioxan-4-one
SMILESCC(=C=C[C@@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C)[Si](C)(C)C
InChIInChI=1S/C16H28O3Si/c1-11(20(6,7)8)9-10-13-12(2)18-15(16(3,4)5)19-14(13)17/h10,12-13,15H,1-8H3/t9?,12-,13+,15-/m1/s1
InChIKeyKQUSTYRLCSQGAH-JICPXENXSA-N
XLogP3.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R,6R)-2-tert-butyl-5-[(1S)-1-hydroxypropyl]-6-methyl-1,3-dioxan-4-one
CID 14739200
2-tert-butyl-5-methyl-1,3-dioxolane-4-carboxylic acid
CID 582907
(2R,5R)-2-tert-butyl-5-propan-2-yl-1,3-dioxolan-4-one
CID 91701869
(2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylbutyl]-1,3-dioxan-4-one
CID 14739252
(2S,5S)-2-tert-butyl-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dioxolan-4-one
CID 123213650
2-tert-butyl-5,5,6-trimethyl-1,3-dioxan-4-one
CID 550947
(2R,4R,6R)-6-tert-butyl-1,2,4-trimethyl-5,7-dioxaspiro[2.5]octan-8-one
CID 15362390
(2R,5Z,6R)-2-tert-butyl-6-methyl-5-(2-methylpropylidene)-1,3-dioxan-4-one
CID 100924143
(2R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 101063880
(2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10765914
(3S,4S)-3,4-dimethyloxetan-2-one
CID 12501630
(2R,4R,5R,6R)-2-tert-butyl-5,6-dimethyl-1,3-dioxan-4-ol
CID 131134310

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-2-tert-butyl-6-methyl-5-(3-trimethylsilylbuta-1,2-dienyl)-1,3-dioxan-4-one?
The IUPAC name of (2R,5S,6R)-2-tert-butyl-6-methyl-5-(3-trimethylsilylbuta-1,2-dienyl)-1,3-dioxan-4-one (CID 134983316) is (2R,5S,6R)-2-tert-butyl-6-methyl-5-(3-trimethylsilylbuta-1,2-dienyl)-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5S,6R)-2-tert-butyl-6-methyl-5-(3-trimethylsilylbuta-1,2-dienyl)-1,3-dioxan-4-one?
The canonical SMILES for (2R,5S,6R)-2-tert-butyl-6-methyl-5-(3-trimethylsilylbuta-1,2-dienyl)-1,3-dioxan-4-one is CC(=C=C[C@@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C)[Si](C)(C)C.
What is the InChIKey of (2R,5S,6R)-2-tert-butyl-6-methyl-5-(3-trimethylsilylbuta-1,2-dienyl)-1,3-dioxan-4-one?
The InChIKey is KQUSTYRLCSQGAH-JICPXENXSA-N. The full InChI is InChI=1S/C16H28O3Si/c1-11(20(6,7)8)9-10-13-12(2)18-15(16(3,4)5)19-14(13)17/h10,12-13,15H,1-8H3/t9?,12-,13+,15-/m1/s1.
What are the key properties of (2R,5S,6R)-2-tert-butyl-6-methyl-5-(3-trimethylsilylbuta-1,2-dienyl)-1,3-dioxan-4-one?
(2R,5S,6R)-2-tert-butyl-6-methyl-5-(3-trimethylsilylbuta-1,2-dienyl)-1,3-dioxan-4-one has a molecular weight of 296.48 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R)-2-tert-butyl-6-methyl-5-(3-trimethylsilylbuta-1,2-dienyl)-1,3-dioxan-4-one is sourced from PubChem (CID 134983316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).