tert-butyl-[(2S)-2-[(8R,11S)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]butoxy]-diphenylsilane

C29H42O2S2Si — CID 10697163

IUPACtert-butyl-[(2S)-2-[(8R,11S)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]butoxy]-diphenylsilane
SMILESCC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CC[C@H](C)C2(O1)SCCCS2
InChIInChI=1S/C29H42O2S2Si/c1-6-24(27-19-18-23(2)29(31-27)32-20-13-21-33-29)22-30-34(28(3,4)5,25-14-9-7-10-15-25)26-16-11-8-12-17-26/h7-12,14-17,23-24,27H,6,13,18-22H2,1-5H3/t23-,24-,27+/m0/s1
InChIKeyZOHMMHLNRNKBOK-NLJOTIRTSA-N
MW514.87 g/mol
LogP6.93
Rot. Bonds7

About tert-butyl-[(2S)-2-[(8R,11S)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]butoxy]-diphenylsilane

tert-butyl-[(2S)-2-[(8R,11S)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]butoxy]-diphenylsilane (PubChem CID 10697163) has the molecular formula C29H42O2S2Si and a molecular weight of 514.87 g/mol. Its IUPAC name is tert-butyl-[(2S)-2-[(8R,11S)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]butoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S)-2-[(8R,11S)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]butoxy]-diphenylsilane
PubChem CID10697163
Molecular FormulaC29H42O2S2Si
Molecular Weight514.87 g/mol
Exact Mass514.24
IUPAC Nametert-butyl-[(2S)-2-[(8R,11S)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]butoxy]-diphenylsilane
SMILESCC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CC[C@H](C)C2(O1)SCCCS2
InChIInChI=1S/C29H42O2S2Si/c1-6-24(27-19-18-23(2)29(31-27)32-20-13-21-33-29)22-30-34(28(3,4)5,25-14-9-7-10-15-25)26-16-11-8-12-17-26/h7-12,14-17,23-24,27H,6,13,18-22H2,1-5H3/t23-,24-,27+/m0/s1
InChIKeyZOHMMHLNRNKBOK-NLJOTIRTSA-N
XLogP6.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.87
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[2-[(4R,6S)-6-[2-(1,3-dithian-2-yl)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11974078
tert-butyl-[(3R)-4-(1,3-dithian-2-yl)-3-methylbutoxy]-diphenylsilane
CID 24755802
tert-butyl-[(1R,2R,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[2-(1,3-dithian-2-yl)propan-2-yl]-2,4-dimethylnon-8-enoxy]-diphenylsilane
CID 134875180
tert-butyl-[2-[(4R,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dithian-2-yl)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 134878049
tert-butyl-[2-[(4S,6S)-6-[(2S)-3-(1,3-dithian-2-yl)-2-(methoxymethoxy)-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 134881831
(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[(2S)-5-hydroxypentan-2-yl]-1,3-dithiolan-2-yl]pentan-1-ol
CID 134930050
tert-butyl-[2-[(2S,3S,6R)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane
CID 134936241
Tert-butyl-[6-(2-heptyl-1,3-dithian-2-yl)hexoxy]-diphenylsilane
CID 134936485
tert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane
CID 134969240
(3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol
CID 139116864
(3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol
CID 101414683
2-[5-[5-(Oxan-2-yl)-1-phenylpentyl]sulfanyl-5-phenylpentyl]oxane
CID 53707204

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-2-[(8R,11S)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]butoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(2S)-2-[(8R,11S)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]butoxy]-diphenylsilane (CID 10697163) is tert-butyl-[(2S)-2-[(8R,11S)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]butoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2S)-2-[(8R,11S)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]butoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(2S)-2-[(8R,11S)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]butoxy]-diphenylsilane is CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CC[C@H](C)C2(O1)SCCCS2.
What is the InChIKey of tert-butyl-[(2S)-2-[(8R,11S)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]butoxy]-diphenylsilane?
The InChIKey is ZOHMMHLNRNKBOK-NLJOTIRTSA-N. The full InChI is InChI=1S/C29H42O2S2Si/c1-6-24(27-19-18-23(2)29(31-27)32-20-13-21-33-29)22-30-34(28(3,4)5,25-14-9-7-10-15-25)26-16-11-8-12-17-26/h7-12,14-17,23-24,27H,6,13,18-22H2,1-5H3/t23-,24-,27+/m0/s1.
What are the key properties of tert-butyl-[(2S)-2-[(8R,11S)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]butoxy]-diphenylsilane?
tert-butyl-[(2S)-2-[(8R,11S)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]butoxy]-diphenylsilane has a molecular weight of 514.87 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-2-[(8R,11S)-11-methyl-7-oxa-1,5-dithiaspiro[5.5]undecan-8-yl]butoxy]-diphenylsilane is sourced from PubChem (CID 10697163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).