(4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyloxetan-2-one

C28H56O3Si — CID 57063643

IUPAC(4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyloxetan-2-one
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)C1CCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H56O3Si/c1-8-10-12-14-15-16-17-18-19-21-24(31-32(6,7)28(3,4)5)23-26-25(27(29)30-26)22-20-13-11-9-2/h24-26H,8-23H2,1-7H3/t24-,25?,26-/m0/s1
InChIKeyBKEBYVHFOIJQDK-ZURQMKNRSA-N
MW468.84 g/mol
LogP9.20
Rot. Bonds19

About (4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyloxetan-2-one

(4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyloxetan-2-one (PubChem CID 57063643) has the molecular formula C28H56O3Si and a molecular weight of 468.84 g/mol. Its IUPAC name is (4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyloxetan-2-one.

Molecular Properties

Compound Name(4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyloxetan-2-one
PubChem CID57063643
Molecular FormulaC28H56O3Si
Molecular Weight468.84 g/mol
Exact Mass468.40
IUPAC Name(4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyloxetan-2-one
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)C1CCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H56O3Si/c1-8-10-12-14-15-16-17-18-19-21-24(31-32(6,7)28(3,4)5)23-26-25(27(29)30-26)22-20-13-11-9-2/h24-26H,8-23H2,1-7H3/t24-,25?,26-/m0/s1
InChIKeyBKEBYVHFOIJQDK-ZURQMKNRSA-N
XLogP9.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.84
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methylpentanoic Acid (1S)-1-[[(2S,3S-3-Hexyl-4-oxo-2-oxetanyl]methyl]dodecyl Ester
CID 25140054
(2S)-1-[(2S,3S)-3-Hexyl-4-oxooxetan-2-yl]tridecan-2-yl hexadecanoate
CID 53376130
(2S)-1-[(2S,3S)-3-Hexyl-4-oxooxetan-2-yl]tridecan-2-yl heptanoate
CID 53376236
(2S)-1-[(2S,3S)-3-Hexyl-4-oxooxetan-2-yl]tridecan-2-yl acetate
CID 53376238
(3S,4S)-4-[(S)-2-(tert-butyldimethylsiloxy)tridecyl]-3-hexyl-2-oxetanone
CID 11583592
(3R^*^,4S^*^)-3-Hexyl-3-(trimethylsilyl)-4-[(S^*^)-2'-(tert-butyl-dimethylsiloxy)-2'-cyclohexylethyl]-2-oxetanone
CID 10504502
(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one
CID 10615212
[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate
CID 10620340
(3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-3-trimethylsilyloxetan-2-one
CID 10929596
(2S)-2-[(2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxooxocan-2-yl]propanal
CID 11142047
ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
CID 11174970
(2S,3S,5R)-2-hexyl-3-hydroxy-5-((triisopropylsilyl)oxy)hexadecanoic acid
CID 11353049

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyloxetan-2-one?
The IUPAC name of (4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyloxetan-2-one (CID 57063643) is (4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyloxetan-2-one.
What is the SMILES notation for (4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyloxetan-2-one?
The canonical SMILES for (4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyloxetan-2-one is CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)C1CCCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyloxetan-2-one?
The InChIKey is BKEBYVHFOIJQDK-ZURQMKNRSA-N. The full InChI is InChI=1S/C28H56O3Si/c1-8-10-12-14-15-16-17-18-19-21-24(31-32(6,7)28(3,4)5)23-26-25(27(29)30-26)22-20-13-11-9-2/h24-26H,8-23H2,1-7H3/t24-,25?,26-/m0/s1.
What are the key properties of (4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyloxetan-2-one?
(4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyloxetan-2-one has a molecular weight of 468.84 g/mol, XLogP of 9.20, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyloxetan-2-one is sourced from PubChem (CID 57063643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).