(4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one

C27H54O4Si — CID 102178161

IUPAC(4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one
SMILESCCCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C27H54O4Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31-32(7,8)26(2,3)4)25-23(28)22-29-27(5,6)30-25/h24-25H,9-22H2,1-8H3/t24-,25+/m0/s1
InChIKeyVUGPETKXDZJSGA-LOSJGSFVSA-N
MW470.81 g/mol
LogP8.19
Rot. Bonds16

About (4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one

(4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one (PubChem CID 102178161) has the molecular formula C27H54O4Si and a molecular weight of 470.81 g/mol. Its IUPAC name is (4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name(4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one
PubChem CID102178161
Molecular FormulaC27H54O4Si
Molecular Weight470.81 g/mol
Exact Mass470.38
IUPAC Name(4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one
SMILESCCCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C27H54O4Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31-32(7,8)26(2,3)4)25-23(28)22-29-27(5,6)30-25/h24-25H,9-22H2,1-8H3/t24-,25+/m0/s1
InChIKeyVUGPETKXDZJSGA-LOSJGSFVSA-N
XLogP8.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.81
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,6R)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one
CID 13070170
(4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 102409648
Ethyl (2R,3S)-2-(tetrahydro-2H-pyran-2-yloxy)-3-(triisopropylsiloxy)decanoate
CID 132427757
2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propanoyl-1,3-dioxolan-4-yl]propan-1-one
CID 162402950
(2R,3R,6S)-6-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one
CID 13070171
CID 170946192
CID 170946192
2,2,3-Triethoxy-1-(oxasilinan-2-yl)octan-1-one
CID 173216520
(4R,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-6-one
CID 10735076
[(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxodecanoate
CID 11071407
[(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-bis(methoxymethoxy)-2-oxopentyl] 3-oxooctanoate
CID 11103032
1-[(2S,3S)-3-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-3-yl]oxyoxan-2-yl]ethanone
CID 11111837
(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11313517

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one?
The IUPAC name of (4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one (CID 102178161) is (4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one.
What is the SMILES notation for (4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one?
The canonical SMILES for (4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one is CCCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)OCC1=O.
What is the InChIKey of (4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one?
The InChIKey is VUGPETKXDZJSGA-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H54O4Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31-32(7,8)26(2,3)4)25-23(28)22-29-27(5,6)30-25/h24-25H,9-22H2,1-8H3/t24-,25+/m0/s1.
What are the key properties of (4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one?
(4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one has a molecular weight of 470.81 g/mol, XLogP of 8.19, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one is sourced from PubChem (CID 102178161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).