(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one

C25H50O3Si — CID 87146606

IUPAC(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one
SMILESCCCCCCC[C@H](O)C[C@@H]1OC(=O)[C@@]1(CCCCCCCC(C)C)[Si](C)(C)C
InChIInChI=1S/C25H50O3Si/c1-7-8-9-11-15-18-22(26)20-23-25(24(27)28-23,29(4,5)6)19-16-13-10-12-14-17-21(2)3/h21-23,26H,7-20H2,1-6H3/t22-,23-,25-/m0/s1
InChIKeyYABQWFDASOJERN-LSQMVHIFSA-N
MW426.76 g/mol
LogP7.49
Rot. Bonds17

About (3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one

(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one (PubChem CID 87146606) has the molecular formula C25H50O3Si and a molecular weight of 426.76 g/mol. Its IUPAC name is (3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one
PubChem CID87146606
Molecular FormulaC25H50O3Si
Molecular Weight426.76 g/mol
Exact Mass426.35
IUPAC Name(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one
SMILESCCCCCCC[C@H](O)C[C@@H]1OC(=O)[C@@]1(CCCCCCCC(C)C)[Si](C)(C)C
InChIInChI=1S/C25H50O3Si/c1-7-8-9-11-15-18-22(26)20-23-25(24(27)28-23,29(4,5)6)19-16-13-10-12-14-17-21(2)3/h21-23,26H,7-20H2,1-6H3/t22-,23-,25-/m0/s1
InChIKeyYABQWFDASOJERN-LSQMVHIFSA-N
XLogP7.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.76
LogP ≤ 57.49
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)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one
CID 10598556
(3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one
CID 87146248
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
CID 87146053
3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one
CID 14852567
1-hexadecyl-6-hydroxy-2-(14-methylpentadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 140629697
1-hexadecyl-6-hydroxy-2-(18-methylnonadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 140629713
(3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one
CID 173349382
2-methylundecan-5-ol
CID 544080
2-(2-hydroxytridecyl)-6-methyl-2,3-dihydropyran-4-one
CID 162818844
(6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one
CID 11367886
2-methyldecane
CID 23415
2-methyltetratriacontane
CID 14275207

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one?
The IUPAC name of (3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one (CID 87146606) is (3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one.
What is the SMILES notation for (3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one?
The canonical SMILES for (3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one is CCCCCCC[C@H](O)C[C@@H]1OC(=O)[C@@]1(CCCCCCCC(C)C)[Si](C)(C)C.
What is the InChIKey of (3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one?
The InChIKey is YABQWFDASOJERN-LSQMVHIFSA-N. The full InChI is InChI=1S/C25H50O3Si/c1-7-8-9-11-15-18-22(26)20-23-25(24(27)28-23,29(4,5)6)19-16-13-10-12-14-17-21(2)3/h21-23,26H,7-20H2,1-6H3/t22-,23-,25-/m0/s1.
What are the key properties of (3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one?
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one has a molecular weight of 426.76 g/mol, XLogP of 7.49, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one is sourced from PubChem (CID 87146606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).