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

C41H56O6SSi — CID 10794865

IUPACtrans-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
SMILESC/C(=C\CCC(C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C(O)[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C41H56O6SSi/c1-29(21-20-22-30(2)47-49(40(6,7)8,32-25-16-12-17-26-32)33-27-18-13-19-28-33)37(48(44,45)31-23-14-11-15-24-31)36(42)34-35(41(34,9)10)38(43)46-39(3,4)5/h11-19,21,23-28,30,34-37,42H,20,22H2,1-10H3/b29-21+/t30?,34-,35-,36?,37?/m0/s1
InChIKeyWLHOYAUUOXQIJN-XVJFCGPSSA-N
MW705.05 g/mol
LogP7.50
Rot. Bonds13

About 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

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 (PubChem CID 10794865) has the molecular formula C41H56O6SSi and a molecular weight of 705.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-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
PubChem CID10794865
Molecular FormulaC41H56O6SSi
Molecular Weight705.05 g/mol
Exact Mass704.36
IUPAC Nametrans-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
SMILESC/C(=C\CCC(C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C(O)[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C41H56O6SSi/c1-29(21-20-22-30(2)47-49(40(6,7)8,32-25-16-12-17-26-32)33-27-18-13-19-28-33)37(48(44,45)31-23-14-11-15-24-31)36(42)34-35(41(34,9)10)38(43)46-39(3,4)5/h11-19,21,23-28,30,34-37,42H,20,22H2,1-10H3/b29-21+/t30?,34-,35-,36?,37?/m0/s1
InChIKeyWLHOYAUUOXQIJN-XVJFCGPSSA-N
XLogP7.50
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.05
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one
CID 134847180
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
(4R,6R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one
CID 10984613

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=C\CCC(C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C(O)[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is WLHOYAUUOXQIJN-XVJFCGPSSA-N. The full InChI is InChI=1S/C41H56O6SSi/c1-29(21-20-22-30(2)47-49(40(6,7)8,32-25-16-12-17-26-32)33-27-18-13-19-28-33)37(48(44,45)31-23-14-11-15-24-31)36(42)34-35(41(34,9)10)38(43)46-39(3,4)5/h11-19,21,23-28,30,34-37,42H,20,22H2,1-10H3/b29-21+/t30?,34-,35-,36?,37?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 705.05 g/mol, XLogP of 7.50, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10794865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).