(1S,2R,6R,7S,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione

C21H34O5Si — CID 91867434

IUPAC(1S,2R,6R,7S,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
SMILESC=CCC[C@@]12OC(=O)C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)OC[C@@]21C
InChIInChI=1S/C21H34O5Si/c1-9-10-11-21-14(12-15(22)25-21)16(26-27(7,8)18(2,3)4)20(6)17(23)24-13-19(20,21)5/h9,14,16H,1,10-13H2,2-8H3/t14-,16+,19-,20+,21-/m1/s1
InChIKeyDGBBDHKQYAOIBI-ZDJZOETHSA-N
MW394.58 g/mol
LogP4.23
Rot. Bonds5

About (1S,2R,6R,7S,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione

(1S,2R,6R,7S,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione (PubChem CID 91867434) has the molecular formula C21H34O5Si and a molecular weight of 394.58 g/mol. Its IUPAC name is (1S,2R,6R,7S,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
PubChem CID91867434
Molecular FormulaC21H34O5Si
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Name(1S,2R,6R,7S,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
SMILESC=CCC[C@@]12OC(=O)C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)OC[C@@]21C
InChIInChI=1S/C21H34O5Si/c1-9-10-11-21-14(12-15(22)25-21)16(26-27(7,8)18(2,3)4)20(6)17(23)24-13-19(20,21)5/h9,14,16H,1,10-13H2,2-8H3/t14-,16+,19-,20+,21-/m1/s1
InChIKeyDGBBDHKQYAOIBI-ZDJZOETHSA-N
XLogP4.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.23
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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Related Compounds

(1S,2S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-2-(3-oxobutyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione
CID 102489796
(2S,3R,7R,9R,11S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-14-ethenyl-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-en-5-one
CID 134839129
(2S,3R,7R,9R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-14-ethenyl-1,9,10-trimethyl-4,8-dioxatetracyclo[8.3.1.02,9.03,7]tetradec-12-en-5-one
CID 135067068
(3aR,4S,6aS)-6,6-dimethyl-4-[(1S,2R)-2-methyl-1-triethylsilyloxybut-3-enyl]-3-prop-2-enyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 135068734
(4S,7S,8S,9R,10Z,13R)-5,5,9-trimethyl-8-triethylsilyloxy-3-oxatricyclo[5.5.1.04,13]tridec-10-en-2-one
CID 135068735
(1S,6R,10R,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-oxatricyclo[4.3.3.01,6]dodec-3-ene-7,9-dione
CID 154707116
CID 178270082
CID 178270082
CID 178270085
CID 178270085
CID 178270088
CID 178270088
(1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,10-dione
CID 10126601
(1S,2R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 11409009
(1S,2S,6S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2-(iodomethyl)-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 11431574

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione?
The IUPAC name of (1S,2R,6R,7S,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione (CID 91867434) is (1S,2R,6R,7S,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione.
What is the SMILES notation for (1S,2R,6R,7S,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione?
The canonical SMILES for (1S,2R,6R,7S,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione is C=CCC[C@@]12OC(=O)C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)OC[C@@]21C.
What is the InChIKey of (1S,2R,6R,7S,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione?
The InChIKey is DGBBDHKQYAOIBI-ZDJZOETHSA-N. The full InChI is InChI=1S/C21H34O5Si/c1-9-10-11-21-14(12-15(22)25-21)16(26-27(7,8)18(2,3)4)20(6)17(23)24-13-19(20,21)5/h9,14,16H,1,10-13H2,2-8H3/t14-,16+,19-,20+,21-/m1/s1.
What are the key properties of (1S,2R,6R,7S,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione?
(1S,2R,6R,7S,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione has a molecular weight of 394.58 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione is sourced from PubChem (CID 91867434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).