cis-tert-butyl (1R,3R)-3-[2-(benzenesulfonyl)-7-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methyloctyl]-2,2-dimethylcyclopropane-1-carboxylate

C41H58O7SSi — CID 10580744

IUPACcis-tert-butyl (1R,3R)-3-[2-(benzenesulfonyl)-7-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methyloctyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(CCC(O)C(C)(O)C(C[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C)S(=O)(=O)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H58O7SSi/c1-29(48-50(39(5,6)7,31-22-16-12-17-23-31)32-24-18-13-19-25-32)26-27-34(42)41(10,44)35(49(45,46)30-20-14-11-15-21-30)28-33-36(40(33,8)9)37(43)47-38(2,3)4/h11-25,29,33-36,42,44H,26-28H2,1-10H3/t29?,33-,34?,35?,36+,41?/m1/s1
InChIKeyXCSMWJJSJMUNHW-QZGZAJRSSA-N
MW723.06 g/mol
LogP6.69
Rot. Bonds14

About cis-tert-butyl (1R,3R)-3-[2-(benzenesulfonyl)-7-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methyloctyl]-2,2-dimethylcyclopropane-1-carboxylate

cis-tert-butyl (1R,3R)-3-[2-(benzenesulfonyl)-7-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methyloctyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 10580744) has the molecular formula C41H58O7SSi and a molecular weight of 723.06 g/mol. Its IUPAC name is cis-tert-butyl (1R,3R)-3-[2-(benzenesulfonyl)-7-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methyloctyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1R,3R)-3-[2-(benzenesulfonyl)-7-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methyloctyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID10580744
Molecular FormulaC41H58O7SSi
Molecular Weight723.06 g/mol
Exact Mass722.37
IUPAC Namecis-tert-butyl (1R,3R)-3-[2-(benzenesulfonyl)-7-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methyloctyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(CCC(O)C(C)(O)C(C[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C)S(=O)(=O)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H58O7SSi/c1-29(48-50(39(5,6)7,31-22-16-12-17-23-31)32-24-18-13-19-25-32)26-27-34(42)41(10,44)35(49(45,46)30-20-14-11-15-21-30)28-33-36(40(33,8)9)37(43)47-38(2,3)4/h11-25,29,33-36,42,44H,26-28H2,1-10H3/t29?,33-,34?,35?,36+,41?/m1/s1
InChIKeyXCSMWJJSJMUNHW-QZGZAJRSSA-N
XLogP6.69
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.06
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(benzenesulfonyl)-1-[(1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate
CID 10101388
4-(benzenesulfonyl)-1-[(1S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexan-3-ol
CID 10327208
cis-tert-butyl (1R,3R)-3-[(E)-2-(benzenesulfonyl)-7-hydroxy-3-methyloct-3-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10765982
trans-tert-butyl (1R,3R)-3-[(E)-2-(benzenesulfonyl)-7-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methyloct-3-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10794865

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1R,3R)-3-[2-(benzenesulfonyl)-7-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methyloctyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1R,3R)-3-[2-(benzenesulfonyl)-7-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methyloctyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 10580744) is cis-tert-butyl (1R,3R)-3-[2-(benzenesulfonyl)-7-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methyloctyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1R,3R)-3-[2-(benzenesulfonyl)-7-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methyloctyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1R,3R)-3-[2-(benzenesulfonyl)-7-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methyloctyl]-2,2-dimethylcyclopropane-1-carboxylate is CC(CCC(O)C(C)(O)C(C[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C)S(=O)(=O)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of cis-tert-butyl (1R,3R)-3-[2-(benzenesulfonyl)-7-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methyloctyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is XCSMWJJSJMUNHW-QZGZAJRSSA-N. The full InChI is InChI=1S/C41H58O7SSi/c1-29(48-50(39(5,6)7,31-22-16-12-17-23-31)32-24-18-13-19-25-32)26-27-34(42)41(10,44)35(49(45,46)30-20-14-11-15-21-30)28-33-36(40(33,8)9)37(43)47-38(2,3)4/h11-25,29,33-36,42,44H,26-28H2,1-10H3/t29?,33-,34?,35?,36+,41?/m1/s1.
What are the key properties of cis-tert-butyl (1R,3R)-3-[2-(benzenesulfonyl)-7-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methyloctyl]-2,2-dimethylcyclopropane-1-carboxylate?
cis-tert-butyl (1R,3R)-3-[2-(benzenesulfonyl)-7-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methyloctyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 723.06 g/mol, XLogP of 6.69, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1R,3R)-3-[2-(benzenesulfonyl)-7-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxy-3-methyloctyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 10580744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).