(3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one

C25H50O3Si — CID 10598556

IUPAC(3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one
SMILESCCCCCCCCCC[C@@]1([Si](C)(C)C)C(=O)O[C@H]1C[C@H](O)CCCCCCC
InChIInChI=1S/C25H50O3Si/c1-6-8-10-12-13-14-16-18-20-25(29(3,4)5)23(28-24(25)27)21-22(26)19-17-15-11-9-7-2/h22-23,26H,6-21H2,1-5H3/t22-,23+,25+/m1/s1
InChIKeyUJOPPVUDZVTZKV-CUYJMHBOSA-N
MW426.76 g/mol
LogP7.63
Rot. Bonds18

About (3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one

(3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one (PubChem CID 10598556) has the molecular formula C25H50O3Si and a molecular weight of 426.76 g/mol. Its IUPAC name is (3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one
PubChem CID10598556
Molecular FormulaC25H50O3Si
Molecular Weight426.76 g/mol
Exact Mass426.35
IUPAC Name(3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one
SMILESCCCCCCCCCC[C@@]1([Si](C)(C)C)C(=O)O[C@H]1C[C@H](O)CCCCCCC
InChIInChI=1S/C25H50O3Si/c1-6-8-10-12-13-14-16-18-20-25(29(3,4)5)23(28-24(25)27)21-22(26)19-17-15-11-9-7-2/h22-23,26H,6-21H2,1-5H3/t22-,23+,25+/m1/s1
InChIKeyUJOPPVUDZVTZKV-CUYJMHBOSA-N
XLogP7.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.76
LogP ≤ 57.63
H-Bond Donors ≤ 51
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

(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one
CID 87146606
(3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one
CID 87146248
3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one
CID 14852567
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
CID 87146053
(3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one
CID 173349382
2-(2-hydroxytridecyl)-6-methyl-2,3-dihydropyran-4-one
CID 162818844
(6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one
CID 11367886
(2R)-1-[(2R)-oxiran-2-yl]heptan-2-ol
CID 129387071
(3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one
CID 56998700
(3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one
CID 154140005
3-hydroxyheptadecanal
CID 15268158
tetratetracontan-22-ol
CID 91434437

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one?
The IUPAC name of (3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one (CID 10598556) is (3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one.
What is the SMILES notation for (3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one?
The canonical SMILES for (3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one is CCCCCCCCCC[C@@]1([Si](C)(C)C)C(=O)O[C@H]1C[C@H](O)CCCCCCC.
What is the InChIKey of (3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one?
The InChIKey is UJOPPVUDZVTZKV-CUYJMHBOSA-N. The full InChI is InChI=1S/C25H50O3Si/c1-6-8-10-12-13-14-16-18-20-25(29(3,4)5)23(28-24(25)27)21-22(26)19-17-15-11-9-7-2/h22-23,26H,6-21H2,1-5H3/t22-,23+,25+/m1/s1.
What are the key properties of (3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one?
(3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one has a molecular weight of 426.76 g/mol, XLogP of 7.63, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one is sourced from PubChem (CID 10598556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).