[(2R,4S)-4-[(2S,3aS,4'S,5R,5'S,6'S,7S,7aS)-4',7-dimethyl-5',6'-di(propan-2-yl)spiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,2'-oxane]-2-yl]-2,4-bis(triethylsilyloxy)butyl] 4-methylbenzenesulfonate

C42H76O8SSi2 — CID 166591850

IUPAC[(2R,4S)-4-[(2S,3aS,4'S,5R,5'S,6'S,7S,7aS)-4',7-dimethyl-5',6'-di(propan-2-yl)spiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,2'-oxane]-2-yl]-2,4-bis(triethylsilyloxy)butyl] 4-methylbenzenesulfonate
SMILESCC[Si](CC)(CC)O[C@@H](COS(=O)(=O)c1ccc(C)cc1)C[C@H](O[Si](CC)(CC)CC)[C@@H]1C[C@@H]2O[C@@]3(C[C@H](C)[C@@H]2O1)C[C@H](C)[C@H](C(C)C)[C@H](C(C)C)O3
InChIInChI=1S/C42H76O8SSi2/c1-14-52(15-2,16-3)49-34(28-45-51(43,44)35-22-20-31(11)21-23-35)24-37(50-53(17-4,18-5)19-6)36-25-38-41(46-36)33(13)27-42(47-38)26-32(12)39(29(7)8)40(48-42)30(9)10/h20-23,29-30,32-34,36-41H,14-19,24-28H2,1-13H3/t32-,33-,34+,36-,37-,38-,39-,40-,41-,42-/m0/s1
InChIKeyVEWRASCEDJYPNY-DLFGEGIMSA-N
MW797.30 g/mol
LogP10.50
Rot. Bonds19

About [(2R,4S)-4-[(2S,3aS,4'S,5R,5'S,6'S,7S,7aS)-4',7-dimethyl-5',6'-di(propan-2-yl)spiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,2'-oxane]-2-yl]-2,4-bis(triethylsilyloxy)butyl] 4-methylbenzenesulfonate

[(2R,4S)-4-[(2S,3aS,4'S,5R,5'S,6'S,7S,7aS)-4',7-dimethyl-5',6'-di(propan-2-yl)spiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,2'-oxane]-2-yl]-2,4-bis(triethylsilyloxy)butyl] 4-methylbenzenesulfonate (PubChem CID 166591850) has the molecular formula C42H76O8SSi2 and a molecular weight of 797.30 g/mol. Its IUPAC name is [(2R,4S)-4-[(2S,3aS,4'S,5R,5'S,6'S,7S,7aS)-4',7-dimethyl-5',6'-di(propan-2-yl)spiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,2'-oxane]-2-yl]-2,4-bis(triethylsilyloxy)butyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,4S)-4-[(2S,3aS,4'S,5R,5'S,6'S,7S,7aS)-4',7-dimethyl-5',6'-di(propan-2-yl)spiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,2'-oxane]-2-yl]-2,4-bis(triethylsilyloxy)butyl] 4-methylbenzenesulfonate
PubChem CID166591850
Molecular FormulaC42H76O8SSi2
Molecular Weight797.30 g/mol
Exact Mass796.48
IUPAC Name[(2R,4S)-4-[(2S,3aS,4'S,5R,5'S,6'S,7S,7aS)-4',7-dimethyl-5',6'-di(propan-2-yl)spiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,2'-oxane]-2-yl]-2,4-bis(triethylsilyloxy)butyl] 4-methylbenzenesulfonate
SMILESCC[Si](CC)(CC)O[C@@H](COS(=O)(=O)c1ccc(C)cc1)C[C@H](O[Si](CC)(CC)CC)[C@@H]1C[C@@H]2O[C@@]3(C[C@H](C)[C@@H]2O1)C[C@H](C)[C@H](C(C)C)[C@H](C(C)C)O3
InChIInChI=1S/C42H76O8SSi2/c1-14-52(15-2,16-3)49-34(28-45-51(43,44)35-22-20-31(11)21-23-35)24-37(50-53(17-4,18-5)19-6)36-25-38-41(46-36)33(13)27-42(47-38)26-32(12)39(29(7)8)40(48-42)30(9)10/h20-23,29-30,32-34,36-41H,14-19,24-28H2,1-13H3/t32-,33-,34+,36-,37-,38-,39-,40-,41-,42-/m0/s1
InChIKeyVEWRASCEDJYPNY-DLFGEGIMSA-N
XLogP10.50
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.30
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,4S)-4-[(2S,3aS,4'S,5R,5'S,6'S,7S,7aS)-4',7-dimethyl-5',6'-di(propan-2-yl)spiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,2'-oxane]-2-yl]-2,4-bis(triethylsilyloxy)butyl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[6-Methoxy-3,4,5-tris(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 609207
[3,4,5,6-Tetrakis(trimethylsilyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 609210
Methyl 6-O-[(4-methylphenyl)sulfonyl]-2,3,4-tris-O-(trimethylsilyl)hexopyranoside
CID 57488049
d-Glucopyranose, 1,2,3,4-tetra-O-trimethylsilyl-6-O-p-tosyl-
CID 91733372
TBDMS(-2)[TBDMS(-3)][TBDMS(-4)][Tos(-6)]Glc(a)-O-allyl
CID 21339252
[3,4,5-Tris[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 23502661
[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]cyclohex-2-en-1-yl] 4-methylbenzenesulfonate
CID 87956964
2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate
CID 88623122
2-[(1R,2S,4R)-2-(cyclohexylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]ethyl 4-methylbenzenesulfonate
CID 88623255
[2-[9-[Tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-4,8-dimethylnonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 154414472
tert-butyl-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,4S,5S)-5-[[(2R,6S)-6-[2-[(2S,5S)-5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]ethyl]-3,4-dimethylideneoxan-2-yl]methyl]-4-[(4-ethylphenyl)sulfonylmethyl]-3-methoxyoxolan-2-yl]propan-2-yl]oxy-dimethylsilane
CID 173855374
tert-butyl-[1-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3S,4S,5S)-5-[[(2R,4S,6S)-6-[2-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-[(4-ethylphenyl)sulfonylmethyl]-3-methoxyoxolan-2-yl]propan-2-yl]oxy-dimethylsilane
CID 173855428

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-[(2S,3aS,4'S,5R,5'S,6'S,7S,7aS)-4',7-dimethyl-5',6'-di(propan-2-yl)spiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,2'-oxane]-2-yl]-2,4-bis(triethylsilyloxy)butyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,4S)-4-[(2S,3aS,4'S,5R,5'S,6'S,7S,7aS)-4',7-dimethyl-5',6'-di(propan-2-yl)spiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,2'-oxane]-2-yl]-2,4-bis(triethylsilyloxy)butyl] 4-methylbenzenesulfonate (CID 166591850) is [(2R,4S)-4-[(2S,3aS,4'S,5R,5'S,6'S,7S,7aS)-4',7-dimethyl-5',6'-di(propan-2-yl)spiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,2'-oxane]-2-yl]-2,4-bis(triethylsilyloxy)butyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,4S)-4-[(2S,3aS,4'S,5R,5'S,6'S,7S,7aS)-4',7-dimethyl-5',6'-di(propan-2-yl)spiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,2'-oxane]-2-yl]-2,4-bis(triethylsilyloxy)butyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,4S)-4-[(2S,3aS,4'S,5R,5'S,6'S,7S,7aS)-4',7-dimethyl-5',6'-di(propan-2-yl)spiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,2'-oxane]-2-yl]-2,4-bis(triethylsilyloxy)butyl] 4-methylbenzenesulfonate is CC[Si](CC)(CC)O[C@@H](COS(=O)(=O)c1ccc(C)cc1)C[C@H](O[Si](CC)(CC)CC)[C@@H]1C[C@@H]2O[C@@]3(C[C@H](C)[C@@H]2O1)C[C@H](C)[C@H](C(C)C)[C@H](C(C)C)O3.
What is the InChIKey of [(2R,4S)-4-[(2S,3aS,4'S,5R,5'S,6'S,7S,7aS)-4',7-dimethyl-5',6'-di(propan-2-yl)spiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,2'-oxane]-2-yl]-2,4-bis(triethylsilyloxy)butyl] 4-methylbenzenesulfonate?
The InChIKey is VEWRASCEDJYPNY-DLFGEGIMSA-N. The full InChI is InChI=1S/C42H76O8SSi2/c1-14-52(15-2,16-3)49-34(28-45-51(43,44)35-22-20-31(11)21-23-35)24-37(50-53(17-4,18-5)19-6)36-25-38-41(46-36)33(13)27-42(47-38)26-32(12)39(29(7)8)40(48-42)30(9)10/h20-23,29-30,32-34,36-41H,14-19,24-28H2,1-13H3/t32-,33-,34+,36-,37-,38-,39-,40-,41-,42-/m0/s1.
What are the key properties of [(2R,4S)-4-[(2S,3aS,4'S,5R,5'S,6'S,7S,7aS)-4',7-dimethyl-5',6'-di(propan-2-yl)spiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,2'-oxane]-2-yl]-2,4-bis(triethylsilyloxy)butyl] 4-methylbenzenesulfonate?
[(2R,4S)-4-[(2S,3aS,4'S,5R,5'S,6'S,7S,7aS)-4',7-dimethyl-5',6'-di(propan-2-yl)spiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,2'-oxane]-2-yl]-2,4-bis(triethylsilyloxy)butyl] 4-methylbenzenesulfonate has a molecular weight of 797.30 g/mol, XLogP of 10.50, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-[(2S,3aS,4'S,5R,5'S,6'S,7S,7aS)-4',7-dimethyl-5',6'-di(propan-2-yl)spiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,2'-oxane]-2-yl]-2,4-bis(triethylsilyloxy)butyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 166591850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).