[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-4,4,8-trimethyl-2-[(2R)-oxiran-2-yl]-9-(2-phenylmethoxyethyl)-1,10-dioxaspiro[4.5]decan-3-yl] acetate

C40H52O7Si — CID 100997760

IUPAC[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-4,4,8-trimethyl-2-[(2R)-oxiran-2-yl]-9-(2-phenylmethoxyethyl)-1,10-dioxaspiro[4.5]decan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]([C@H]2CO2)O[C@@]2(C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](C)[C@@H](CCOCc3ccccc3)O2)C1(C)C
InChIInChI=1S/C40H52O7Si/c1-28-33(23-24-42-26-30-17-11-8-12-18-30)45-40(39(6,7)37(44-29(2)41)36(46-40)35-27-43-35)25-34(28)47-48(38(3,4)5,31-19-13-9-14-20-31)32-21-15-10-16-22-32/h8-22,28,33-37H,23-27H2,1-7H3/t28-,33+,34-,35+,36-,37+,40-/m0/s1
InChIKeyLDSCWAZRJKYSSW-CIDRBJLWSA-N
MW672.94 g/mol
LogP6.42
Rot. Bonds11

About [(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-4,4,8-trimethyl-2-[(2R)-oxiran-2-yl]-9-(2-phenylmethoxyethyl)-1,10-dioxaspiro[4.5]decan-3-yl] acetate

[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-4,4,8-trimethyl-2-[(2R)-oxiran-2-yl]-9-(2-phenylmethoxyethyl)-1,10-dioxaspiro[4.5]decan-3-yl] acetate (PubChem CID 100997760) has the molecular formula C40H52O7Si and a molecular weight of 672.94 g/mol. Its IUPAC name is [(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-4,4,8-trimethyl-2-[(2R)-oxiran-2-yl]-9-(2-phenylmethoxyethyl)-1,10-dioxaspiro[4.5]decan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-4,4,8-trimethyl-2-[(2R)-oxiran-2-yl]-9-(2-phenylmethoxyethyl)-1,10-dioxaspiro[4.5]decan-3-yl] acetate
PubChem CID100997760
Molecular FormulaC40H52O7Si
Molecular Weight672.94 g/mol
Exact Mass672.35
IUPAC Name[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-4,4,8-trimethyl-2-[(2R)-oxiran-2-yl]-9-(2-phenylmethoxyethyl)-1,10-dioxaspiro[4.5]decan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]([C@H]2CO2)O[C@@]2(C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](C)[C@@H](CCOCc3ccccc3)O2)C1(C)C
InChIInChI=1S/C40H52O7Si/c1-28-33(23-24-42-26-30-17-11-8-12-18-30)45-40(39(6,7)37(44-29(2)41)36(46-40)35-27-43-35)25-34(28)47-48(38(3,4)5,31-19-13-9-14-20-31)32-21-15-10-16-22-32/h8-22,28,33-37H,23-27H2,1-7H3/t28-,33+,34-,35+,36-,37+,40-/m0/s1
InChIKeyLDSCWAZRJKYSSW-CIDRBJLWSA-N
XLogP6.42
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.94
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-4,4,8-trimethyl-2-[(2R)-oxiran-2-yl]-9-(2-phenylmethoxyethyl)-1,10-dioxaspiro[4.5]decan-3-yl] acetate with MolForge

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Related Compounds

[(1R,2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2-phenylmethoxyethyl)cyclopentyl] acetate
CID 11800366
[(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 132519314
(3R,5S,7R,8S)-4,4,8-trimethyl-3-phenylmethoxy-7-(2-phenylmethoxyethyl)-1,6-dioxaspiro[4.5]decan-9-one
CID 11396497
(3R,5S,7S,8R)-4,4,8-trimethyl-3-phenylmethoxy-7-(2-phenylmethoxyethyl)-1,6-dioxaspiro[4.5]decan-9-one
CID 11604561
(3R,3aS,4R,6aR)-4-[tert-butyl(diphenyl)silyl]oxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-ol;[(3R,3aS,4R,6aR)-3-phenylmethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxy-tert-butyl-diphenylsilane
CID 160925208
[(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate
CID 10863628
[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 101363384
[(2R,3R,5R,7R,8R,9S)-2-[(1S,3S,4R)-3-benzoyloxy-1-methoxy-4-methylhex-5-enyl]-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate
CID 10629662
[(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane
CID 91531895
(1R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1,4-dimethylcyclohexane-1-carboxylic acid
CID 67319834
methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate
CID 11625671
[(3S,4S,5R,6S)-5-acetyloxy-6-hydroxy-4,7-dimethyl-7-(phenylmethoxymethyl)-3-bicyclo[4.1.0]heptanyl] acetate
CID 10317396

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-4,4,8-trimethyl-2-[(2R)-oxiran-2-yl]-9-(2-phenylmethoxyethyl)-1,10-dioxaspiro[4.5]decan-3-yl] acetate?
The IUPAC name of [(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-4,4,8-trimethyl-2-[(2R)-oxiran-2-yl]-9-(2-phenylmethoxyethyl)-1,10-dioxaspiro[4.5]decan-3-yl] acetate (CID 100997760) is [(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-4,4,8-trimethyl-2-[(2R)-oxiran-2-yl]-9-(2-phenylmethoxyethyl)-1,10-dioxaspiro[4.5]decan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-4,4,8-trimethyl-2-[(2R)-oxiran-2-yl]-9-(2-phenylmethoxyethyl)-1,10-dioxaspiro[4.5]decan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-4,4,8-trimethyl-2-[(2R)-oxiran-2-yl]-9-(2-phenylmethoxyethyl)-1,10-dioxaspiro[4.5]decan-3-yl] acetate is CC(=O)O[C@@H]1[C@H]([C@H]2CO2)O[C@@]2(C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](C)[C@@H](CCOCc3ccccc3)O2)C1(C)C.
What is the InChIKey of [(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-4,4,8-trimethyl-2-[(2R)-oxiran-2-yl]-9-(2-phenylmethoxyethyl)-1,10-dioxaspiro[4.5]decan-3-yl] acetate?
The InChIKey is LDSCWAZRJKYSSW-CIDRBJLWSA-N. The full InChI is InChI=1S/C40H52O7Si/c1-28-33(23-24-42-26-30-17-11-8-12-18-30)45-40(39(6,7)37(44-29(2)41)36(46-40)35-27-43-35)25-34(28)47-48(38(3,4)5,31-19-13-9-14-20-31)32-21-15-10-16-22-32/h8-22,28,33-37H,23-27H2,1-7H3/t28-,33+,34-,35+,36-,37+,40-/m0/s1.
What are the key properties of [(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-4,4,8-trimethyl-2-[(2R)-oxiran-2-yl]-9-(2-phenylmethoxyethyl)-1,10-dioxaspiro[4.5]decan-3-yl] acetate?
[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-4,4,8-trimethyl-2-[(2R)-oxiran-2-yl]-9-(2-phenylmethoxyethyl)-1,10-dioxaspiro[4.5]decan-3-yl] acetate has a molecular weight of 672.94 g/mol, XLogP of 6.42, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-4,4,8-trimethyl-2-[(2R)-oxiran-2-yl]-9-(2-phenylmethoxyethyl)-1,10-dioxaspiro[4.5]decan-3-yl] acetate is sourced from PubChem (CID 100997760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).