(1R,3S,10S)-3-but-3-enyl-11,11-dimethyl-1-triethylsilyloxy-4,12-dioxatricyclo[8.3.0.03,7]tridec-7-ene-5,13-dione

C23H36O5Si — CID 54672291

IUPAC(1R,3S,10S)-3-but-3-enyl-11,11-dimethyl-1-triethylsilyloxy-4,12-dioxatricyclo[8.3.0.03,7]tridec-7-ene-5,13-dione
SMILESC=CCC[C@]12C[C@]3(O[Si](CC)(CC)CC)C(=O)OC(C)(C)[C@@H]3CC=C1CC(=O)O2
InChIInChI=1S/C23H36O5Si/c1-7-11-14-22-16-23(28-29(8-2,9-3)10-4)18(21(5,6)27-20(23)25)13-12-17(22)15-19(24)26-22/h7,12,18H,1,8-11,13-16H2,2-6H3/t18-,22-,23+/m0/s1
InChIKeyKCUDEVFJJUEQID-OFAXGOBFSA-N
MW420.62 g/mol
LogP5.07
Rot. Bonds8

About (1R,3S,10S)-3-but-3-enyl-11,11-dimethyl-1-triethylsilyloxy-4,12-dioxatricyclo[8.3.0.03,7]tridec-7-ene-5,13-dione

(1R,3S,10S)-3-but-3-enyl-11,11-dimethyl-1-triethylsilyloxy-4,12-dioxatricyclo[8.3.0.03,7]tridec-7-ene-5,13-dione (PubChem CID 54672291) has the molecular formula C23H36O5Si and a molecular weight of 420.62 g/mol. Its IUPAC name is (1R,3S,10S)-3-but-3-enyl-11,11-dimethyl-1-triethylsilyloxy-4,12-dioxatricyclo[8.3.0.03,7]tridec-7-ene-5,13-dione.

Molecular Properties

Compound Name(1R,3S,10S)-3-but-3-enyl-11,11-dimethyl-1-triethylsilyloxy-4,12-dioxatricyclo[8.3.0.03,7]tridec-7-ene-5,13-dione
PubChem CID54672291
Molecular FormulaC23H36O5Si
Molecular Weight420.62 g/mol
Exact Mass420.23
IUPAC Name(1R,3S,10S)-3-but-3-enyl-11,11-dimethyl-1-triethylsilyloxy-4,12-dioxatricyclo[8.3.0.03,7]tridec-7-ene-5,13-dione
SMILESC=CCC[C@]12C[C@]3(O[Si](CC)(CC)CC)C(=O)OC(C)(C)[C@@H]3CC=C1CC(=O)O2
InChIInChI=1S/C23H36O5Si/c1-7-11-14-22-16-23(28-29(8-2,9-3)10-4)18(21(5,6)27-20(23)25)13-12-17(22)15-19(24)26-22/h7,12,18H,1,8-11,13-16H2,2-6H3/t18-,22-,23+/m0/s1
InChIKeyKCUDEVFJJUEQID-OFAXGOBFSA-N
XLogP5.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 55.07
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,3S,10S)-3-but-3-enyl-11,11-dimethyl-1-triethylsilyloxy-4,12-dioxatricyclo[8.3.0.03,7]tridec-7-ene-5,13-dione?
The IUPAC name of (1R,3S,10S)-3-but-3-enyl-11,11-dimethyl-1-triethylsilyloxy-4,12-dioxatricyclo[8.3.0.03,7]tridec-7-ene-5,13-dione (CID 54672291) is (1R,3S,10S)-3-but-3-enyl-11,11-dimethyl-1-triethylsilyloxy-4,12-dioxatricyclo[8.3.0.03,7]tridec-7-ene-5,13-dione.
What is the SMILES notation for (1R,3S,10S)-3-but-3-enyl-11,11-dimethyl-1-triethylsilyloxy-4,12-dioxatricyclo[8.3.0.03,7]tridec-7-ene-5,13-dione?
The canonical SMILES for (1R,3S,10S)-3-but-3-enyl-11,11-dimethyl-1-triethylsilyloxy-4,12-dioxatricyclo[8.3.0.03,7]tridec-7-ene-5,13-dione is C=CCC[C@]12C[C@]3(O[Si](CC)(CC)CC)C(=O)OC(C)(C)[C@@H]3CC=C1CC(=O)O2.
What is the InChIKey of (1R,3S,10S)-3-but-3-enyl-11,11-dimethyl-1-triethylsilyloxy-4,12-dioxatricyclo[8.3.0.03,7]tridec-7-ene-5,13-dione?
The InChIKey is KCUDEVFJJUEQID-OFAXGOBFSA-N. The full InChI is InChI=1S/C23H36O5Si/c1-7-11-14-22-16-23(28-29(8-2,9-3)10-4)18(21(5,6)27-20(23)25)13-12-17(22)15-19(24)26-22/h7,12,18H,1,8-11,13-16H2,2-6H3/t18-,22-,23+/m0/s1.
What are the key properties of (1R,3S,10S)-3-but-3-enyl-11,11-dimethyl-1-triethylsilyloxy-4,12-dioxatricyclo[8.3.0.03,7]tridec-7-ene-5,13-dione?
(1R,3S,10S)-3-but-3-enyl-11,11-dimethyl-1-triethylsilyloxy-4,12-dioxatricyclo[8.3.0.03,7]tridec-7-ene-5,13-dione has a molecular weight of 420.62 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,10S)-3-but-3-enyl-11,11-dimethyl-1-triethylsilyloxy-4,12-dioxatricyclo[8.3.0.03,7]tridec-7-ene-5,13-dione is sourced from PubChem (CID 54672291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).