[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methoxy-tert-butyl-dimethylsilane

C26H34O5SSi — CID 10505113

IUPAC[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCC12C3(S(=O)(=O)c4ccccc4)[C@@H]4C=C[C@@]1(CCC[C@]21C=C[C@H]3O1)O4
InChIInChI=1S/C26H34O5SSi/c1-22(2,3)33(4,5)29-18-25-23-14-9-15-24(25)17-13-21(31-24)26(25,20(30-23)12-16-23)32(27,28)19-10-7-6-8-11-19/h6-8,10-13,16-17,20-21H,9,14-15,18H2,1-5H3/t20-,21+,23+,24-,25?,26?
InChIKeyXYARGNHIGBOWDB-YTCNBXCASA-N
MW486.71 g/mol
LogP4.81
Rot. Bonds5

About [(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methoxy-tert-butyl-dimethylsilane

[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 10505113) has the molecular formula C26H34O5SSi and a molecular weight of 486.71 g/mol. Its IUPAC name is [(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID10505113
Molecular FormulaC26H34O5SSi
Molecular Weight486.71 g/mol
Exact Mass486.19
IUPAC Name[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCC12C3(S(=O)(=O)c4ccccc4)[C@@H]4C=C[C@@]1(CCC[C@]21C=C[C@H]3O1)O4
InChIInChI=1S/C26H34O5SSi/c1-22(2,3)33(4,5)29-18-25-23-14-9-15-24(25)17-13-21(31-24)26(25,20(30-23)12-16-23)32(27,28)19-10-7-6-8-11-19/h6-8,10-13,16-17,20-21H,9,14-15,18H2,1-5H3/t20-,21+,23+,24-,25?,26?
InChIKeyXYARGNHIGBOWDB-YTCNBXCASA-N
XLogP4.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.71
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methoxy-tert-butyl-dimethylsilane (CID 10505113) is [(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OCC12C3(S(=O)(=O)c4ccccc4)[C@@H]4C=C[C@@]1(CCC[C@]21C=C[C@H]3O1)O4.
What is the InChIKey of [(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is XYARGNHIGBOWDB-YTCNBXCASA-N. The full InChI is InChI=1S/C26H34O5SSi/c1-22(2,3)33(4,5)29-18-25-23-14-9-15-24(25)17-13-21(31-24)26(25,20(30-23)12-16-23)32(27,28)19-10-7-6-8-11-19/h6-8,10-13,16-17,20-21H,9,14-15,18H2,1-5H3/t20-,21+,23+,24-,25?,26?.
What are the key properties of [(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methoxy-tert-butyl-dimethylsilane?
[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 486.71 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10505113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).