tert-butyl-[(2S)-2-[(4R,5S,6R)-6-[(2R)-1-iodopropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propoxy]-diphenylsilane

C29H43IO3Si — CID 10875681

IUPACtert-butyl-[(2S)-2-[(4R,5S,6R)-6-[(2R)-1-iodopropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propoxy]-diphenylsilane
SMILESC[C@@H]1[C@H]([C@@H](C)CI)OC(C)(C)O[C@@H]1[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H43IO3Si/c1-21(19-30)26-23(3)27(33-29(7,8)32-26)22(2)20-31-34(28(4,5)6,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,21-23,26-27H,19-20H2,1-8H3/t21-,22-,23+,26-,27+/m0/s1
InChIKeyWDVALYIFNULZQY-VPZBFSRCSA-N
MW594.65 g/mol
LogP6.43
Rot. Bonds8

About tert-butyl-[(2S)-2-[(4R,5S,6R)-6-[(2R)-1-iodopropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propoxy]-diphenylsilane

tert-butyl-[(2S)-2-[(4R,5S,6R)-6-[(2R)-1-iodopropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propoxy]-diphenylsilane (PubChem CID 10875681) has the molecular formula C29H43IO3Si and a molecular weight of 594.65 g/mol. Its IUPAC name is tert-butyl-[(2S)-2-[(4R,5S,6R)-6-[(2R)-1-iodopropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S)-2-[(4R,5S,6R)-6-[(2R)-1-iodopropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propoxy]-diphenylsilane
PubChem CID10875681
Molecular FormulaC29H43IO3Si
Molecular Weight594.65 g/mol
Exact Mass594.20
IUPAC Nametert-butyl-[(2S)-2-[(4R,5S,6R)-6-[(2R)-1-iodopropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propoxy]-diphenylsilane
SMILESC[C@@H]1[C@H]([C@@H](C)CI)OC(C)(C)O[C@@H]1[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H43IO3Si/c1-21(19-30)26-23(3)27(33-29(7,8)32-26)22(2)20-31-34(28(4,5)6,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,21-23,26-27H,19-20H2,1-8H3/t21-,22-,23+,26-,27+/m0/s1
InChIKeyWDVALYIFNULZQY-VPZBFSRCSA-N
XLogP6.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.65
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[(2S,3S,6R,11R)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-diphenylsilane
CID 10321645
tert-butyl-[(2S,3S,4S,6S)-3-fluoro-2-(iodomethyl)-6-methoxyoxan-4-yl]oxy-diphenylsilane
CID 70364149
tert-butyl-[(4R)-4-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]pentoxy]-diphenylsilane
CID 10054152
tert-butyl-diphenyl-[(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enoxy]silane
CID 10623532
tert-butyl-[2-[(4S,6S)-6-ethynyl-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 10949899
3-[(2R,3S,6S,8S)-8-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propan-1-ol
CID 11555801
(2R,4S,6R,8R,9S)-2-[(E,5R)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhex-2-enyl]-8,9-dimethyl-1,7-dioxaspiro[5.5]undecan-4-ol
CID 13945645
[(2R)-2-[(4R,5S,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propoxy]-tert-butyl-diphenylsilane
CID 14683914
(3R,5R,6S)-8-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-6-methyloctane-1,3-diol
CID 16202354
tert-butyl-[[(1R,2R)-2-[(4R)-6-ethenyl-2-methylidene-1,3-dioxan-4-yl]cyclopropyl]methoxy]-diphenylsilane
CID 17748184
tert-butyl-[(2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-iodo-2-methyloctoxy]-diphenylsilane
CID 23649853
[(2R,3S,4S,5S,6S)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-methoxy-3,5-dimethyloxan-4-yl] methanesulfonate
CID 46198060

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-2-[(4R,5S,6R)-6-[(2R)-1-iodopropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(2S)-2-[(4R,5S,6R)-6-[(2R)-1-iodopropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propoxy]-diphenylsilane (CID 10875681) is tert-butyl-[(2S)-2-[(4R,5S,6R)-6-[(2R)-1-iodopropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2S)-2-[(4R,5S,6R)-6-[(2R)-1-iodopropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(2S)-2-[(4R,5S,6R)-6-[(2R)-1-iodopropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propoxy]-diphenylsilane is C[C@@H]1[C@H]([C@@H](C)CI)OC(C)(C)O[C@@H]1[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S)-2-[(4R,5S,6R)-6-[(2R)-1-iodopropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propoxy]-diphenylsilane?
The InChIKey is WDVALYIFNULZQY-VPZBFSRCSA-N. The full InChI is InChI=1S/C29H43IO3Si/c1-21(19-30)26-23(3)27(33-29(7,8)32-26)22(2)20-31-34(28(4,5)6,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,21-23,26-27H,19-20H2,1-8H3/t21-,22-,23+,26-,27+/m0/s1.
What are the key properties of tert-butyl-[(2S)-2-[(4R,5S,6R)-6-[(2R)-1-iodopropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propoxy]-diphenylsilane?
tert-butyl-[(2S)-2-[(4R,5S,6R)-6-[(2R)-1-iodopropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propoxy]-diphenylsilane has a molecular weight of 594.65 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-2-[(4R,5S,6R)-6-[(2R)-1-iodopropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propoxy]-diphenylsilane is sourced from PubChem (CID 10875681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).