[4-[2-[(4R,8S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octan-6-ylidene]ethyl]phenyl]-phenylphosphane

C33H51O3PSi2 — CID 87721408

IUPAC[4-[2-[(4R,8S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octan-6-ylidene]ethyl]phenyl]-phenylphosphane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C/C(=C/Cc2ccc(Pc3ccccc3)cc2)C[C@@H](O[Si](C)(C)C(C)(C)C)C12CO2
InChIInChI=1S/C33H51O3PSi2/c1-31(2,3)38(7,8)35-29-22-26(23-30(33(29)24-34-33)36-39(9,10)32(4,5)6)17-16-25-18-20-28(21-19-25)37-27-14-12-11-13-15-27/h11-15,17-21,29-30,37H,16,22-24H2,1-10H3/b26-17-/t29-,30+,33?/m0/s1
InChIKeyHJBHNIYJMHDBII-LFNITTROSA-N
MW582.91 g/mol
LogP8.13
Rot. Bonds8

About [4-[2-[(4R,8S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octan-6-ylidene]ethyl]phenyl]-phenylphosphane

[4-[2-[(4R,8S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octan-6-ylidene]ethyl]phenyl]-phenylphosphane (PubChem CID 87721408) has the molecular formula C33H51O3PSi2 and a molecular weight of 582.91 g/mol. Its IUPAC name is [4-[2-[(4R,8S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octan-6-ylidene]ethyl]phenyl]-phenylphosphane.

Molecular Properties

Compound Name[4-[2-[(4R,8S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octan-6-ylidene]ethyl]phenyl]-phenylphosphane
PubChem CID87721408
Molecular FormulaC33H51O3PSi2
Molecular Weight582.91 g/mol
Exact Mass582.31
IUPAC Name[4-[2-[(4R,8S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octan-6-ylidene]ethyl]phenyl]-phenylphosphane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C/C(=C/Cc2ccc(Pc3ccccc3)cc2)C[C@@H](O[Si](C)(C)C(C)(C)C)C12CO2
InChIInChI=1S/C33H51O3PSi2/c1-31(2,3)38(7,8)35-29-22-26(23-30(33(29)24-34-33)36-39(9,10)32(4,5)6)17-16-25-18-20-28(21-19-25)37-27-14-12-11-13-15-27/h11-15,17-21,29-30,37H,16,22-24H2,1-10H3/b26-17-/t29-,30+,33?/m0/s1
InChIKeyHJBHNIYJMHDBII-LFNITTROSA-N
XLogP8.13
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.91
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[(4S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-diphenylphosphorylethylidene)-1-oxaspiro[2.5]octan-8-yl]oxy]-dimethylsilane
CID 146028799
2-[(4R,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[2.5]octan-6-ylidene]ethanol
CID 66750404
2-[(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]ethoxy-diphenylphosphane
CID 146028212
tert-butyl-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)cyclohexyl]oxy-dimethylsilane
CID 124630491
tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane
CID 69170270
[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-4-phenylmethoxycyclohexyl]oxy-trimethylsilane
CID 69221975
(2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-7-one
CID 10906137
(1S)-1-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]but-3-en-1-ol
CID 11419511
(3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2,5-dione
CID 11102405
tert-butyl-dimethyl-[[1-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]oxy]silane
CID 117070284
[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylcyclopenten-1-yl]methyl benzoate
CID 102274261
(4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-(phenylmethoxymethyl)pyrrolidin-2-one
CID 11236060

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(4R,8S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octan-6-ylidene]ethyl]phenyl]-phenylphosphane?
The IUPAC name of [4-[2-[(4R,8S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octan-6-ylidene]ethyl]phenyl]-phenylphosphane (CID 87721408) is [4-[2-[(4R,8S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octan-6-ylidene]ethyl]phenyl]-phenylphosphane.
What is the SMILES notation for [4-[2-[(4R,8S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octan-6-ylidene]ethyl]phenyl]-phenylphosphane?
The canonical SMILES for [4-[2-[(4R,8S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octan-6-ylidene]ethyl]phenyl]-phenylphosphane is CC(C)(C)[Si](C)(C)O[C@H]1C/C(=C/Cc2ccc(Pc3ccccc3)cc2)C[C@@H](O[Si](C)(C)C(C)(C)C)C12CO2.
What is the InChIKey of [4-[2-[(4R,8S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octan-6-ylidene]ethyl]phenyl]-phenylphosphane?
The InChIKey is HJBHNIYJMHDBII-LFNITTROSA-N. The full InChI is InChI=1S/C33H51O3PSi2/c1-31(2,3)38(7,8)35-29-22-26(23-30(33(29)24-34-33)36-39(9,10)32(4,5)6)17-16-25-18-20-28(21-19-25)37-27-14-12-11-13-15-27/h11-15,17-21,29-30,37H,16,22-24H2,1-10H3/b26-17-/t29-,30+,33?/m0/s1.
What are the key properties of [4-[2-[(4R,8S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octan-6-ylidene]ethyl]phenyl]-phenylphosphane?
[4-[2-[(4R,8S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octan-6-ylidene]ethyl]phenyl]-phenylphosphane has a molecular weight of 582.91 g/mol, XLogP of 8.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(4R,8S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-oxaspiro[2.5]octan-6-ylidene]ethyl]phenyl]-phenylphosphane is sourced from PubChem (CID 87721408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).