(3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one

C31H64O3Si2 — CID 87146248

IUPAC(3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one
SMILESCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@]1(CCCCCCCC(C)C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H64O3Si2/c1-12-13-14-16-20-23-27(34-36(10,11)30(4,5)6)25-28-31(29(32)33-28,35(7,8)9)24-21-18-15-17-19-22-26(2)3/h26-28H,12-25H2,1-11H3/t27-,28-,31+/m0/s1
InChIKeyJWOWHZNKVMANNX-WAKHXKBOSA-N
MW541.02 g/mol
LogP10.52
Rot. Bonds19

About (3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one

(3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one (PubChem CID 87146248) has the molecular formula C31H64O3Si2 and a molecular weight of 541.02 g/mol. Its IUPAC name is (3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one
PubChem CID87146248
Molecular FormulaC31H64O3Si2
Molecular Weight541.02 g/mol
Exact Mass540.44
IUPAC Name(3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one
SMILESCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@]1(CCCCCCCC(C)C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H64O3Si2/c1-12-13-14-16-20-23-27(34-36(10,11)30(4,5)6)25-28-31(29(32)33-28,35(7,8)9)24-21-18-15-17-19-22-26(2)3/h26-28H,12-25H2,1-11H3/t27-,28-,31+/m0/s1
InChIKeyJWOWHZNKVMANNX-WAKHXKBOSA-N
XLogP10.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.02
LogP ≤ 510.52
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

(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one
CID 87146606
(3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one
CID 10598556
3-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butyl]-6-[4-[2-[tert-butyl(dimethyl)silyl]oxydodecyl-(2-methyldodecyl)amino]butyl]-1,4-dioxane-2,5-dione
CID 158151802
tert-butyl-[(3R)-1-iododecan-3-yl]oxy-dimethylsilane
CID 140734279
ethyl (4R,5S)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxyundecyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102230656
tert-butyl-dimethyl-[1-(5-oxabicyclo[2.1.1]hexan-6-yloxy)hexadecan-7-yloxy]silane
CID 57257200
tert-butyl-dimethyl-tridecan-2-yloxysilane
CID 102272520
tert-butyl-dimethyl-pentadecan-2-yloxysilane
CID 6430239
tert-butyl-[(4S,7R)-4-[tert-butyl(dimethyl)silyl]oxyhenicos-1-en-7-yl]oxy-dimethylsilane
CID 11215040
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-8-methylnonanal
CID 11558306
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecanoate
CID 58160475
(3S)-3-hexyl-4-[2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one
CID 46781698

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one?
The IUPAC name of (3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one (CID 87146248) is (3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one.
What is the SMILES notation for (3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one?
The canonical SMILES for (3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one is CCCCCCC[C@@H](C[C@@H]1OC(=O)[C@]1(CCCCCCCC(C)C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one?
The InChIKey is JWOWHZNKVMANNX-WAKHXKBOSA-N. The full InChI is InChI=1S/C31H64O3Si2/c1-12-13-14-16-20-23-27(34-36(10,11)30(4,5)6)25-28-31(29(32)33-28,35(7,8)9)24-21-18-15-17-19-22-26(2)3/h26-28H,12-25H2,1-11H3/t27-,28-,31+/m0/s1.
What are the key properties of (3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one?
(3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one has a molecular weight of 541.02 g/mol, XLogP of 10.52, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one is sourced from PubChem (CID 87146248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).