tert-butyl-[2-chloro-4-[(E)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-1-(5-ethyl-6-methoxy-2-pyridinyl)ethenyl]phenoxy]-dimethylsilane

C41H48ClNO4Si — CID 67397245

IUPACtert-butyl-[2-chloro-4-[(E)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-1-(5-ethyl-6-methoxy-2-pyridinyl)ethenyl]phenoxy]-dimethylsilane
SMILESCCc1ccc(/C(=C/[C@H]2CCC3(C2)O[C@H](c2ccccc2)[C@@H](c2ccccc2)O3)c2ccc(O[Si](C)(C)C(C)(C)C)c(Cl)c2)nc1OC
InChIInChI=1S/C41H48ClNO4Si/c1-8-29-19-21-35(43-39(29)44-5)33(32-20-22-36(34(42)26-32)47-48(6,7)40(2,3)4)25-28-23-24-41(27-28)45-37(30-15-11-9-12-16-30)38(46-41)31-17-13-10-14-18-31/h9-22,25-26,28,37-38H,8,23-24,27H2,1-7H3/b33-25+/t28-,37-,38-/m1/s1
InChIKeyKEQXBBIFFGQHHT-VAEWJSESSA-N
MW682.38 g/mol
LogP11.15
Rot. Bonds9

About tert-butyl-[2-chloro-4-[(E)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-1-(5-ethyl-6-methoxy-2-pyridinyl)ethenyl]phenoxy]-dimethylsilane

tert-butyl-[2-chloro-4-[(E)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-1-(5-ethyl-6-methoxy-2-pyridinyl)ethenyl]phenoxy]-dimethylsilane (PubChem CID 67397245) has the molecular formula C41H48ClNO4Si and a molecular weight of 682.38 g/mol. Its IUPAC name is tert-butyl-[2-chloro-4-[(E)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-1-(5-ethyl-6-methoxy-2-pyridinyl)ethenyl]phenoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-chloro-4-[(E)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-1-(5-ethyl-6-methoxy-2-pyridinyl)ethenyl]phenoxy]-dimethylsilane
PubChem CID67397245
Molecular FormulaC41H48ClNO4Si
Molecular Weight682.38 g/mol
Exact Mass681.30
IUPAC Nametert-butyl-[2-chloro-4-[(E)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-1-(5-ethyl-6-methoxy-2-pyridinyl)ethenyl]phenoxy]-dimethylsilane
SMILESCCc1ccc(/C(=C/[C@H]2CCC3(C2)O[C@H](c2ccccc2)[C@@H](c2ccccc2)O3)c2ccc(O[Si](C)(C)C(C)(C)C)c(Cl)c2)nc1OC
InChIInChI=1S/C41H48ClNO4Si/c1-8-29-19-21-35(43-39(29)44-5)33(32-20-22-36(34(42)26-32)47-48(6,7)40(2,3)4)25-28-23-24-41(27-28)45-37(30-15-11-9-12-16-30)38(46-41)31-17-13-10-14-18-31/h9-22,25-26,28,37-38H,8,23-24,27H2,1-7H3/b33-25+/t28-,37-,38-/m1/s1
InChIKeyKEQXBBIFFGQHHT-VAEWJSESSA-N
XLogP11.15
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.38
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-chloro-4-[(E)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-1-(5-ethyl-6-methoxy-2-pyridinyl)ethenyl]phenoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[2-chloro-4-[(E)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-1-(5-ethyl-6-methoxy-2-pyridinyl)ethenyl]phenoxy]-dimethylsilane (CID 67397245) is tert-butyl-[2-chloro-4-[(E)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-1-(5-ethyl-6-methoxy-2-pyridinyl)ethenyl]phenoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-chloro-4-[(E)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-1-(5-ethyl-6-methoxy-2-pyridinyl)ethenyl]phenoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-chloro-4-[(E)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-1-(5-ethyl-6-methoxy-2-pyridinyl)ethenyl]phenoxy]-dimethylsilane is CCc1ccc(/C(=C/[C@H]2CCC3(C2)O[C@H](c2ccccc2)[C@@H](c2ccccc2)O3)c2ccc(O[Si](C)(C)C(C)(C)C)c(Cl)c2)nc1OC.
What is the InChIKey of tert-butyl-[2-chloro-4-[(E)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-1-(5-ethyl-6-methoxy-2-pyridinyl)ethenyl]phenoxy]-dimethylsilane?
The InChIKey is KEQXBBIFFGQHHT-VAEWJSESSA-N. The full InChI is InChI=1S/C41H48ClNO4Si/c1-8-29-19-21-35(43-39(29)44-5)33(32-20-22-36(34(42)26-32)47-48(6,7)40(2,3)4)25-28-23-24-41(27-28)45-37(30-15-11-9-12-16-30)38(46-41)31-17-13-10-14-18-31/h9-22,25-26,28,37-38H,8,23-24,27H2,1-7H3/b33-25+/t28-,37-,38-/m1/s1.
What are the key properties of tert-butyl-[2-chloro-4-[(E)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-1-(5-ethyl-6-methoxy-2-pyridinyl)ethenyl]phenoxy]-dimethylsilane?
tert-butyl-[2-chloro-4-[(E)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-1-(5-ethyl-6-methoxy-2-pyridinyl)ethenyl]phenoxy]-dimethylsilane has a molecular weight of 682.38 g/mol, XLogP of 11.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-chloro-4-[(E)-2-[(2R,3R,8S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonan-8-yl]-1-(5-ethyl-6-methoxy-2-pyridinyl)ethenyl]phenoxy]-dimethylsilane is sourced from PubChem (CID 67397245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).