[(1R,3aS,4S,5R,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-4-(2-trimethylsilylethoxymethoxy)-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate

C30H54O7SSi2 — CID 134882983

IUPAC[(1R,3aS,4S,5R,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-4-(2-trimethylsilylethoxymethoxy)-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@]2(OCOCC[Si](C)(C)C)[C@H](O)CC[C@@]3(C)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]32)cc1
InChIInChI=1S/C30H54O7SSi2/c1-23-11-13-24(14-12-23)38(32,33)36-21-30(35-22-34-19-20-39(6,7)8)25-15-16-27(29(25,5)18-17-26(30)31)37-40(9,10)28(2,3)4/h11-14,25-27,31H,15-22H2,1-10H3/t25-,26+,27+,29+,30+/m0/s1
InChIKeyNSCYIVGNXNIZPZ-YAYCRSTJSA-N
MW614.99 g/mol
LogP6.73
Rot. Bonds12

About [(1R,3aS,4S,5R,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-4-(2-trimethylsilylethoxymethoxy)-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate

[(1R,3aS,4S,5R,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-4-(2-trimethylsilylethoxymethoxy)-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 134882983) has the molecular formula C30H54O7SSi2 and a molecular weight of 614.99 g/mol. Its IUPAC name is [(1R,3aS,4S,5R,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-4-(2-trimethylsilylethoxymethoxy)-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,3aS,4S,5R,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-4-(2-trimethylsilylethoxymethoxy)-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID134882983
Molecular FormulaC30H54O7SSi2
Molecular Weight614.99 g/mol
Exact Mass614.31
IUPAC Name[(1R,3aS,4S,5R,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-4-(2-trimethylsilylethoxymethoxy)-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@]2(OCOCC[Si](C)(C)C)[C@H](O)CC[C@@]3(C)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]32)cc1
InChIInChI=1S/C30H54O7SSi2/c1-23-11-13-24(14-12-23)38(32,33)36-21-30(35-22-34-19-20-39(6,7)8)25-15-16-27(29(25,5)18-17-26(30)31)37-40(9,10)28(2,3)4/h11-14,25-27,31H,15-22H2,1-10H3/t25-,26+,27+,29+,30+/m0/s1
InChIKeyNSCYIVGNXNIZPZ-YAYCRSTJSA-N
XLogP6.73
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.99
LogP ≤ 56.73
H-Bond Donors ≤ 51
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R,3aS,4S,5R,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-4-(2-trimethylsilylethoxymethoxy)-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,4S,5R,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-4-(2-trimethylsilylethoxymethoxy)-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,3aS,4S,5R,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-4-(2-trimethylsilylethoxymethoxy)-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate (CID 134882983) is [(1R,3aS,4S,5R,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-4-(2-trimethylsilylethoxymethoxy)-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,3aS,4S,5R,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-4-(2-trimethylsilylethoxymethoxy)-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,3aS,4S,5R,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-4-(2-trimethylsilylethoxymethoxy)-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@]2(OCOCC[Si](C)(C)C)[C@H](O)CC[C@@]3(C)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]32)cc1.
What is the InChIKey of [(1R,3aS,4S,5R,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-4-(2-trimethylsilylethoxymethoxy)-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is NSCYIVGNXNIZPZ-YAYCRSTJSA-N. The full InChI is InChI=1S/C30H54O7SSi2/c1-23-11-13-24(14-12-23)38(32,33)36-21-30(35-22-34-19-20-39(6,7)8)25-15-16-27(29(25,5)18-17-26(30)31)37-40(9,10)28(2,3)4/h11-14,25-27,31H,15-22H2,1-10H3/t25-,26+,27+,29+,30+/m0/s1.
What are the key properties of [(1R,3aS,4S,5R,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-4-(2-trimethylsilylethoxymethoxy)-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate?
[(1R,3aS,4S,5R,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-4-(2-trimethylsilylethoxymethoxy)-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 614.99 g/mol, XLogP of 6.73, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,4S,5R,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7a-methyl-4-(2-trimethylsilylethoxymethoxy)-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134882983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).