1-[tert-butyl(diphenyl)silyl]oxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate

C32H48O3S2Si — CID 171758239

IUPAC1-[tert-butyl(diphenyl)silyl]oxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate
SMILESCCCCCCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)CCCCC1CCSS1
InChIInChI=1S/C32H48O3S2Si/c1-5-6-7-10-17-27(35-31(33)23-16-15-18-28-24-25-36-37-28)26-34-38(32(2,3)4,29-19-11-8-12-20-29)30-21-13-9-14-22-30/h8-9,11-14,19-22,27-28H,5-7,10,15-18,23-26H2,1-4H3
InChIKeyGMVVRKWFLAHAGH-UHFFFAOYSA-N
MW572.95 g/mol
LogP8.16
Rot. Bonds16

About 1-[tert-butyl(diphenyl)silyl]oxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate

1-[tert-butyl(diphenyl)silyl]oxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate (PubChem CID 171758239) has the molecular formula C32H48O3S2Si and a molecular weight of 572.95 g/mol. Its IUPAC name is 1-[tert-butyl(diphenyl)silyl]oxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name1-[tert-butyl(diphenyl)silyl]oxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate
PubChem CID171758239
Molecular FormulaC32H48O3S2Si
Molecular Weight572.95 g/mol
Exact Mass572.28
IUPAC Name1-[tert-butyl(diphenyl)silyl]oxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate
SMILESCCCCCCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)CCCCC1CCSS1
InChIInChI=1S/C32H48O3S2Si/c1-5-6-7-10-17-27(35-31(33)23-16-15-18-28-24-25-36-37-28)26-34-38(32(2,3)4,29-19-11-8-12-20-29)30-21-13-9-14-22-30/h8-9,11-14,19-22,27-28H,5-7,10,15-18,23-26H2,1-4H3
InChIKeyGMVVRKWFLAHAGH-UHFFFAOYSA-N
XLogP8.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.95
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxytridecyl]oxolan-2-one
CID 12190362
4-[Tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-one
CID 14189186
(4S,5S)-4-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-one
CID 14215134
methyl 2-[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]acetate
CID 101731373
methyl 2-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]acetate
CID 101731377
[(2S)-2-[tert-butyl(diphenyl)silyl]oxytetradecyl] 2,2-dimethylpropanoate
CID 134839010
(5S)-5-[(1S)-1-[tert-butyl(diphenyl)silyl]oxytridecyl]oxolan-2-one
CID 134839118
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxypropyl] pentadecanoate
CID 134873509
diethyl (3S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3,9-bis[dimethyl(phenyl)silyl]undecanedioate
CID 135060955
(12S,17S)-12-[tert-butyl(diphenyl)silyl]oxy-17-ethyl-1-oxacycloheptadec-10-en-13,15-diyn-2-one
CID 138975810
(4R,5S)-4-butyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-one
CID 146020109
[1-[tert-butyl(diphenyl)silyl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] hexadecanoate
CID 9987858

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(diphenyl)silyl]oxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 1-[tert-butyl(diphenyl)silyl]oxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate (CID 171758239) is 1-[tert-butyl(diphenyl)silyl]oxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 1-[tert-butyl(diphenyl)silyl]oxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 1-[tert-butyl(diphenyl)silyl]oxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate is CCCCCCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)CCCCC1CCSS1.
What is the InChIKey of 1-[tert-butyl(diphenyl)silyl]oxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is GMVVRKWFLAHAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O3S2Si/c1-5-6-7-10-17-27(35-31(33)23-16-15-18-28-24-25-36-37-28)26-34-38(32(2,3)4,29-19-11-8-12-20-29)30-21-13-9-14-22-30/h8-9,11-14,19-22,27-28H,5-7,10,15-18,23-26H2,1-4H3.
What are the key properties of 1-[tert-butyl(diphenyl)silyl]oxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate?
1-[tert-butyl(diphenyl)silyl]oxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 572.95 g/mol, XLogP of 8.16, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(diphenyl)silyl]oxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 171758239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).