tert-butyl-[[(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methoxy]-dimethylsilane

C32H60O6Si — CID 10793136

IUPACtert-butyl-[[(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methoxy]-dimethylsilane
SMILESCCCCCCC1(CCCCCC/C=C\[C@@H]2OC(C)(C)O[C@H]2[C@@H]2O[C@@]2(C)CO[Si](C)(C)C(C)(C)C)OCCO1
InChIInChI=1S/C32H60O6Si/c1-10-11-12-18-21-32(33-23-24-34-32)22-19-16-14-13-15-17-20-26-27(37-30(5,6)36-26)28-31(7,38-28)25-35-39(8,9)29(2,3)4/h17,20,26-28H,10-16,18-19,21-25H2,1-9H3/b20-17-/t26-,27+,28-,31-/m0/s1
InChIKeyOQNFKBIQGOGVJI-AXQYUXLXSA-N
MW568.91 g/mol
LogP8.30
Rot. Bonds17

About tert-butyl-[[(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methoxy]-dimethylsilane

tert-butyl-[[(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methoxy]-dimethylsilane (PubChem CID 10793136) has the molecular formula C32H60O6Si and a molecular weight of 568.91 g/mol. Its IUPAC name is tert-butyl-[[(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methoxy]-dimethylsilane
PubChem CID10793136
Molecular FormulaC32H60O6Si
Molecular Weight568.91 g/mol
Exact Mass568.42
IUPAC Nametert-butyl-[[(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methoxy]-dimethylsilane
SMILESCCCCCCC1(CCCCCC/C=C\[C@@H]2OC(C)(C)O[C@H]2[C@@H]2O[C@@]2(C)CO[Si](C)(C)C(C)(C)C)OCCO1
InChIInChI=1S/C32H60O6Si/c1-10-11-12-18-21-32(33-23-24-34-32)22-19-16-14-13-15-17-20-26-27(37-30(5,6)36-26)28-31(7,38-28)25-35-39(8,9)29(2,3)4/h17,20,26-28H,10-16,18-19,21-25H2,1-9H3/b20-17-/t26-,27+,28-,31-/m0/s1
InChIKeyOQNFKBIQGOGVJI-AXQYUXLXSA-N
XLogP8.30
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.91
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[[(1S,3S,4R,8R,9Z)-6,6-dimethyl-1-triethylsilyloxy-5,7-dioxatricyclo[9.3.0.04,8]tetradeca-9,11-dien-3-yl]oxy]-dimethylsilane
CID 101154491
[(2R)-2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3,6-dihydro-2H-pyran-6-yl]oxy-tert-butyl-dimethylsilane
CID 134973116
tert-butyl-[(1S)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(1S)-2-ethenyl-1-triethylsilyloxycyclopent-2-en-1-yl]ethoxy]-dimethylsilane
CID 134983517
tert-butyl-[(1S)-1-[(2S,5R)-5-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-yl]ethoxy]-dimethylsilane
CID 164671267
tert-butyl-[(Z,1S)-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-enoxy]-dimethylsilane
CID 10251246
[(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol
CID 10695042
tert-butyl-[(Z,1R)-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]non-3-enoxy]-dimethylsilane
CID 10983342
tert-butyl-[2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane
CID 58750406
2-[[(1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(E,1R,6S)-1,6-bis(2-trimethylsilylethoxymethoxy)undec-2-enyl]oxolan-2-yl]oxolan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhexoxy]methoxy]ethyl-trimethylsilane
CID 10510109
tert-butyl-[(E,6R)-6-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hex-2-enyl]oxolan-2-yl]oxolan-2-yl]-6-(2-trimethylsilylethoxymethoxy)hex-4-enoxy]-dimethylsilane
CID 10533620
2-[[(E,1R)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R,2E,7R,8E)-1,7-bis(2-trimethylsilylethoxymethoxy)undeca-2,8-dienyl]oxolan-2-yl]oxolan-2-yl]-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoxy]methoxy]ethyl-trimethylsilane
CID 10581708
tert-butyl-[(Z,1S,2R,7R)-1-butyl-7-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hexyl]oxolan-2-yl]oxolan-2-yl]-2,7-bis(2-trimethylsilylethoxymethoxy)hept-5-enoxy]-dimethylsilane
CID 10724853

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methoxy]-dimethylsilane (CID 10793136) is tert-butyl-[[(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methoxy]-dimethylsilane is CCCCCCC1(CCCCCC/C=C\[C@@H]2OC(C)(C)O[C@H]2[C@@H]2O[C@@]2(C)CO[Si](C)(C)C(C)(C)C)OCCO1.
What is the InChIKey of tert-butyl-[[(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methoxy]-dimethylsilane?
The InChIKey is OQNFKBIQGOGVJI-AXQYUXLXSA-N. The full InChI is InChI=1S/C32H60O6Si/c1-10-11-12-18-21-32(33-23-24-34-32)22-19-16-14-13-15-17-20-26-27(37-30(5,6)36-26)28-31(7,38-28)25-35-39(8,9)29(2,3)4/h17,20,26-28H,10-16,18-19,21-25H2,1-9H3/b20-17-/t26-,27+,28-,31-/m0/s1.
What are the key properties of tert-butyl-[[(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methoxy]-dimethylsilane?
tert-butyl-[[(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methoxy]-dimethylsilane has a molecular weight of 568.91 g/mol, XLogP of 8.30, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2S,3S)-3-[(4R,5S)-5-[(Z)-8-(2-hexyl-1,3-dioxolan-2-yl)oct-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 10793136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).