1-[(1S,2S,3R,4aS,8aR)-1-ethenyl-3-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone

C24H44O2Si — CID 11977341

IUPAC1-[(1S,2S,3R,4aS,8aR)-1-ethenyl-3-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone
SMILESC=C[C@H]1[C@@H]2CCCC[C@H]2C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H]1C(C)=O
InChIInChI=1S/C24H44O2Si/c1-9-22-23-13-11-10-12-20(23)14-21(24(22)19(8)25)15-26-27(16(2)3,17(4)5)18(6)7/h9,16-18,20-24H,1,10-15H2,2-8H3/t20-,21-,22-,23+,24+/m0/s1
InChIKeyHEVYZOZANIBCSS-ZROJVYTPSA-N
MW392.70 g/mol
LogP7.01
Rot. Bonds8

About 1-[(1S,2S,3R,4aS,8aR)-1-ethenyl-3-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone

1-[(1S,2S,3R,4aS,8aR)-1-ethenyl-3-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone (PubChem CID 11977341) has the molecular formula C24H44O2Si and a molecular weight of 392.70 g/mol. Its IUPAC name is 1-[(1S,2S,3R,4aS,8aR)-1-ethenyl-3-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,3R,4aS,8aR)-1-ethenyl-3-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone
PubChem CID11977341
Molecular FormulaC24H44O2Si
Molecular Weight392.70 g/mol
Exact Mass392.31
IUPAC Name1-[(1S,2S,3R,4aS,8aR)-1-ethenyl-3-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone
SMILESC=C[C@H]1[C@@H]2CCCC[C@H]2C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H]1C(C)=O
InChIInChI=1S/C24H44O2Si/c1-9-22-23-13-11-10-12-20(23)14-21(24(22)19(8)25)15-26-27(16(2)3,17(4)5)18(6)7/h9,16-18,20-24H,1,10-15H2,2-8H3/t20-,21-,22-,23+,24+/m0/s1
InChIKeyHEVYZOZANIBCSS-ZROJVYTPSA-N
XLogP7.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.70
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[(1S,2S,3R,4aS,8aR)-1-ethenyl-3-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone?
The IUPAC name of 1-[(1S,2S,3R,4aS,8aR)-1-ethenyl-3-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone (CID 11977341) is 1-[(1S,2S,3R,4aS,8aR)-1-ethenyl-3-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,3R,4aS,8aR)-1-ethenyl-3-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,3R,4aS,8aR)-1-ethenyl-3-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone is C=C[C@H]1[C@@H]2CCCC[C@H]2C[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H]1C(C)=O.
What is the InChIKey of 1-[(1S,2S,3R,4aS,8aR)-1-ethenyl-3-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone?
The InChIKey is HEVYZOZANIBCSS-ZROJVYTPSA-N. The full InChI is InChI=1S/C24H44O2Si/c1-9-22-23-13-11-10-12-20(23)14-21(24(22)19(8)25)15-26-27(16(2)3,17(4)5)18(6)7/h9,16-18,20-24H,1,10-15H2,2-8H3/t20-,21-,22-,23+,24+/m0/s1.
What are the key properties of 1-[(1S,2S,3R,4aS,8aR)-1-ethenyl-3-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone?
1-[(1S,2S,3R,4aS,8aR)-1-ethenyl-3-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone has a molecular weight of 392.70 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3R,4aS,8aR)-1-ethenyl-3-[tri(propan-2-yl)silyloxymethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]ethanone is sourced from PubChem (CID 11977341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).