(1R,5S,7S,8R,10R)-8-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-10-prop-2-enyl-3,11-dioxatricyclo[5.3.1.01,5]undecan-9-one

C20H32O4Si — CID 11793173

IUPAC(1R,5S,7S,8R,10R)-8-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-10-prop-2-enyl-3,11-dioxatricyclo[5.3.1.01,5]undecan-9-one
SMILESC=CC[C@H]1C(=O)[C@](C=C)(O[Si](C)(C)C(C)(C)C)[C@@H]2C[C@H]3COC[C@@]31O2
InChIInChI=1S/C20H32O4Si/c1-8-10-15-17(21)19(9-2,24-25(6,7)18(3,4)5)16-11-14-12-22-13-20(14,15)23-16/h8-9,14-16H,1-2,10-13H2,3-7H3/t14-,15-,16-,19+,20+/m0/s1
InChIKeyHZSKHUUTUSWVRZ-WKKSIBQESA-N
MW364.56 g/mol
LogP3.88
Rot. Bonds5

About (1R,5S,7S,8R,10R)-8-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-10-prop-2-enyl-3,11-dioxatricyclo[5.3.1.01,5]undecan-9-one

(1R,5S,7S,8R,10R)-8-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-10-prop-2-enyl-3,11-dioxatricyclo[5.3.1.01,5]undecan-9-one (PubChem CID 11793173) has the molecular formula C20H32O4Si and a molecular weight of 364.56 g/mol. Its IUPAC name is (1R,5S,7S,8R,10R)-8-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-10-prop-2-enyl-3,11-dioxatricyclo[5.3.1.01,5]undecan-9-one.

Molecular Properties

Compound Name(1R,5S,7S,8R,10R)-8-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-10-prop-2-enyl-3,11-dioxatricyclo[5.3.1.01,5]undecan-9-one
PubChem CID11793173
Molecular FormulaC20H32O4Si
Molecular Weight364.56 g/mol
Exact Mass364.21
IUPAC Name(1R,5S,7S,8R,10R)-8-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-10-prop-2-enyl-3,11-dioxatricyclo[5.3.1.01,5]undecan-9-one
SMILESC=CC[C@H]1C(=O)[C@](C=C)(O[Si](C)(C)C(C)(C)C)[C@@H]2C[C@H]3COC[C@@]31O2
InChIInChI=1S/C20H32O4Si/c1-8-10-15-17(21)19(9-2,24-25(6,7)18(3,4)5)16-11-14-12-22-13-20(14,15)23-16/h8-9,14-16H,1-2,10-13H2,3-7H3/t14-,15-,16-,19+,20+/m0/s1
InChIKeyHZSKHUUTUSWVRZ-WKKSIBQESA-N
XLogP3.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,5S,7S,8R,10R)-8-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-10-prop-2-enyl-3,11-dioxatricyclo[5.3.1.01,5]undecan-9-one?
The IUPAC name of (1R,5S,7S,8R,10R)-8-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-10-prop-2-enyl-3,11-dioxatricyclo[5.3.1.01,5]undecan-9-one (CID 11793173) is (1R,5S,7S,8R,10R)-8-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-10-prop-2-enyl-3,11-dioxatricyclo[5.3.1.01,5]undecan-9-one.
What is the SMILES notation for (1R,5S,7S,8R,10R)-8-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-10-prop-2-enyl-3,11-dioxatricyclo[5.3.1.01,5]undecan-9-one?
The canonical SMILES for (1R,5S,7S,8R,10R)-8-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-10-prop-2-enyl-3,11-dioxatricyclo[5.3.1.01,5]undecan-9-one is C=CC[C@H]1C(=O)[C@](C=C)(O[Si](C)(C)C(C)(C)C)[C@@H]2C[C@H]3COC[C@@]31O2.
What is the InChIKey of (1R,5S,7S,8R,10R)-8-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-10-prop-2-enyl-3,11-dioxatricyclo[5.3.1.01,5]undecan-9-one?
The InChIKey is HZSKHUUTUSWVRZ-WKKSIBQESA-N. The full InChI is InChI=1S/C20H32O4Si/c1-8-10-15-17(21)19(9-2,24-25(6,7)18(3,4)5)16-11-14-12-22-13-20(14,15)23-16/h8-9,14-16H,1-2,10-13H2,3-7H3/t14-,15-,16-,19+,20+/m0/s1.
What are the key properties of (1R,5S,7S,8R,10R)-8-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-10-prop-2-enyl-3,11-dioxatricyclo[5.3.1.01,5]undecan-9-one?
(1R,5S,7S,8R,10R)-8-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-10-prop-2-enyl-3,11-dioxatricyclo[5.3.1.01,5]undecan-9-one has a molecular weight of 364.56 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7S,8R,10R)-8-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-10-prop-2-enyl-3,11-dioxatricyclo[5.3.1.01,5]undecan-9-one is sourced from PubChem (CID 11793173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).