(1R,4R,7S,8S)-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-8-methoxy-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one

C25H38O6SSi — CID 10368500

IUPAC(1R,4R,7S,8S)-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-8-methoxy-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCO[C@H]1[C@@H](CCCCO[Si](C)(C)C(C)(C)C)[C@H]2C=C[C@]1(S(=O)(=O)c1ccc(C)cc1)C(=O)O2
InChIInChI=1S/C25H38O6SSi/c1-18-11-13-19(14-12-18)32(27,28)25-16-15-21(31-23(25)26)20(22(25)29-5)10-8-9-17-30-33(6,7)24(2,3)4/h11-16,20-22H,8-10,17H2,1-7H3/t20-,21+,22-,25+/m0/s1
InChIKeyUDODVXRSYPTTAO-XOEOCAAJSA-N
MW494.73 g/mol
LogP4.83
Rot. Bonds9

About (1R,4R,7S,8S)-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-8-methoxy-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one

(1R,4R,7S,8S)-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-8-methoxy-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 10368500) has the molecular formula C25H38O6SSi and a molecular weight of 494.73 g/mol. Its IUPAC name is (1R,4R,7S,8S)-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-8-methoxy-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name(1R,4R,7S,8S)-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-8-methoxy-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID10368500
Molecular FormulaC25H38O6SSi
Molecular Weight494.73 g/mol
Exact Mass494.22
IUPAC Name(1R,4R,7S,8S)-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-8-methoxy-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCO[C@H]1[C@@H](CCCCO[Si](C)(C)C(C)(C)C)[C@H]2C=C[C@]1(S(=O)(=O)c1ccc(C)cc1)C(=O)O2
InChIInChI=1S/C25H38O6SSi/c1-18-11-13-19(14-12-18)32(27,28)25-16-15-21(31-23(25)26)20(22(25)29-5)10-8-9-17-30-33(6,7)24(2,3)4/h11-16,20-22H,8-10,17H2,1-7H3/t20-,21+,22-,25+/m0/s1
InChIKeyUDODVXRSYPTTAO-XOEOCAAJSA-N
XLogP4.83
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.73
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S,8S)-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-8-methoxy-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of (1R,4R,7S,8S)-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-8-methoxy-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 10368500) is (1R,4R,7S,8S)-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-8-methoxy-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for (1R,4R,7S,8S)-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-8-methoxy-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for (1R,4R,7S,8S)-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-8-methoxy-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one is CO[C@H]1[C@@H](CCCCO[Si](C)(C)C(C)(C)C)[C@H]2C=C[C@]1(S(=O)(=O)c1ccc(C)cc1)C(=O)O2.
What is the InChIKey of (1R,4R,7S,8S)-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-8-methoxy-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is UDODVXRSYPTTAO-XOEOCAAJSA-N. The full InChI is InChI=1S/C25H38O6SSi/c1-18-11-13-19(14-12-18)32(27,28)25-16-15-21(31-23(25)26)20(22(25)29-5)10-8-9-17-30-33(6,7)24(2,3)4/h11-16,20-22H,8-10,17H2,1-7H3/t20-,21+,22-,25+/m0/s1.
What are the key properties of (1R,4R,7S,8S)-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-8-methoxy-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
(1R,4R,7S,8S)-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-8-methoxy-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 494.73 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S,8S)-7-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-8-methoxy-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 10368500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).