tert-butyl-[[(8S,9R)-8-[(2S)-1-iodopropan-2-yl]-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]methoxy]-diphenylsilane

C28H39IO3Si — CID 134878228

IUPACtert-butyl-[[(8S,9R)-8-[(2S)-1-iodopropan-2-yl]-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]methoxy]-diphenylsilane
SMILESC[C@H](CI)[C@@H]1CCC2(OCCO2)[C@@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H39IO3Si/c1-22(20-29)25-16-17-28(30-18-19-31-28)27(25,5)21-32-33(26(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,22,25H,16-21H2,1-5H3/t22-,25+,27+/m1/s1
InChIKeyMQLJYSGYNUFHBK-PWMMPXSUSA-N
MW578.61 g/mol
LogP5.79
Rot. Bonds7

About tert-butyl-[[(8S,9R)-8-[(2S)-1-iodopropan-2-yl]-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]methoxy]-diphenylsilane

tert-butyl-[[(8S,9R)-8-[(2S)-1-iodopropan-2-yl]-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]methoxy]-diphenylsilane (PubChem CID 134878228) has the molecular formula C28H39IO3Si and a molecular weight of 578.61 g/mol. Its IUPAC name is tert-butyl-[[(8S,9R)-8-[(2S)-1-iodopropan-2-yl]-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(8S,9R)-8-[(2S)-1-iodopropan-2-yl]-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]methoxy]-diphenylsilane
PubChem CID134878228
Molecular FormulaC28H39IO3Si
Molecular Weight578.61 g/mol
Exact Mass578.17
IUPAC Nametert-butyl-[[(8S,9R)-8-[(2S)-1-iodopropan-2-yl]-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]methoxy]-diphenylsilane
SMILESC[C@H](CI)[C@@H]1CCC2(OCCO2)[C@@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H39IO3Si/c1-22(20-29)25-16-17-28(30-18-19-31-28)27(25,5)21-32-33(26(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,22,25H,16-21H2,1-5H3/t22-,25+,27+/m1/s1
InChIKeyMQLJYSGYNUFHBK-PWMMPXSUSA-N
XLogP5.79
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.61
LogP ≤ 55.79
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(8S,9R)-8-[(2S)-1-iodopropan-2-yl]-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(8S,9R)-8-[(2S)-1-iodopropan-2-yl]-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]methoxy]-diphenylsilane (CID 134878228) is tert-butyl-[[(8S,9R)-8-[(2S)-1-iodopropan-2-yl]-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(8S,9R)-8-[(2S)-1-iodopropan-2-yl]-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(8S,9R)-8-[(2S)-1-iodopropan-2-yl]-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]methoxy]-diphenylsilane is C[C@H](CI)[C@@H]1CCC2(OCCO2)[C@@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(8S,9R)-8-[(2S)-1-iodopropan-2-yl]-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]methoxy]-diphenylsilane?
The InChIKey is MQLJYSGYNUFHBK-PWMMPXSUSA-N. The full InChI is InChI=1S/C28H39IO3Si/c1-22(20-29)25-16-17-28(30-18-19-31-28)27(25,5)21-32-33(26(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,22,25H,16-21H2,1-5H3/t22-,25+,27+/m1/s1.
What are the key properties of tert-butyl-[[(8S,9R)-8-[(2S)-1-iodopropan-2-yl]-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]methoxy]-diphenylsilane?
tert-butyl-[[(8S,9R)-8-[(2S)-1-iodopropan-2-yl]-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]methoxy]-diphenylsilane has a molecular weight of 578.61 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(8S,9R)-8-[(2S)-1-iodopropan-2-yl]-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 134878228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).