(1S,2S,4R,5S,6R,7R)-5-propan-2-yl-4-trimethylsilyltricyclo[5.2.1.02,6]dec-8-en-3-one

C16H26OSi — CID 11414353

IUPAC(1S,2S,4R,5S,6R,7R)-5-propan-2-yl-4-trimethylsilyltricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC(C)[C@H]1[C@H]2[C@@H](C(=O)[C@@H]1[Si](C)(C)C)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C16H26OSi/c1-9(2)12-13-10-6-7-11(8-10)14(13)15(17)16(12)18(3,4)5/h6-7,9-14,16H,8H2,1-5H3/t10-,11+,12-,13-,14-,16+/m0/s1
InChIKeyHTLGVUWOCGRMAZ-NJPIGMNZSA-N
MW262.47 g/mol
LogP3.99
Rot. Bonds2

About (1S,2S,4R,5S,6R,7R)-5-propan-2-yl-4-trimethylsilyltricyclo[5.2.1.02,6]dec-8-en-3-one

(1S,2S,4R,5S,6R,7R)-5-propan-2-yl-4-trimethylsilyltricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 11414353) has the molecular formula C16H26OSi and a molecular weight of 262.47 g/mol. Its IUPAC name is (1S,2S,4R,5S,6R,7R)-5-propan-2-yl-4-trimethylsilyltricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1S,2S,4R,5S,6R,7R)-5-propan-2-yl-4-trimethylsilyltricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID11414353
Molecular FormulaC16H26OSi
Molecular Weight262.47 g/mol
Exact Mass262.18
IUPAC Name(1S,2S,4R,5S,6R,7R)-5-propan-2-yl-4-trimethylsilyltricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC(C)[C@H]1[C@H]2[C@@H](C(=O)[C@@H]1[Si](C)(C)C)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C16H26OSi/c1-9(2)12-13-10-6-7-11(8-10)14(13)15(17)16(12)18(3,4)5/h6-7,9-14,16H,8H2,1-5H3/t10-,11+,12-,13-,14-,16+/m0/s1
InChIKeyHTLGVUWOCGRMAZ-NJPIGMNZSA-N
XLogP3.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
CID 98478068
(1S,2R,4S,5R,6S)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 98474774
(1R,2S,4R,5S,6R)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 124764507
(1R,2R,4S,5R,6S)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 92962461
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
5-methylidene-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 121431618
(1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 14134914
[(1R,2R,3S,5S,7S,8S)-6-oxo-5-propan-2-yloxy-4-oxatricyclo[6.2.1.02,7]undec-9-en-3-yl]methyl acetate
CID 23249737
trimethyl-[(1S,2S,3R,4R,5R,6R)-4-trimethylsilyl-3-tricyclo[4.2.1.02,5]non-7-enyl]silane
CID 101474513
(2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one
CID 101175778
(1R,2S,3S,6R,7R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-one
CID 10679282

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5S,6R,7R)-5-propan-2-yl-4-trimethylsilyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1S,2S,4R,5S,6R,7R)-5-propan-2-yl-4-trimethylsilyltricyclo[5.2.1.02,6]dec-8-en-3-one (CID 11414353) is (1S,2S,4R,5S,6R,7R)-5-propan-2-yl-4-trimethylsilyltricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1S,2S,4R,5S,6R,7R)-5-propan-2-yl-4-trimethylsilyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1S,2S,4R,5S,6R,7R)-5-propan-2-yl-4-trimethylsilyltricyclo[5.2.1.02,6]dec-8-en-3-one is CC(C)[C@H]1[C@H]2[C@@H](C(=O)[C@@H]1[Si](C)(C)C)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2S,4R,5S,6R,7R)-5-propan-2-yl-4-trimethylsilyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is HTLGVUWOCGRMAZ-NJPIGMNZSA-N. The full InChI is InChI=1S/C16H26OSi/c1-9(2)12-13-10-6-7-11(8-10)14(13)15(17)16(12)18(3,4)5/h6-7,9-14,16H,8H2,1-5H3/t10-,11+,12-,13-,14-,16+/m0/s1.
What are the key properties of (1S,2S,4R,5S,6R,7R)-5-propan-2-yl-4-trimethylsilyltricyclo[5.2.1.02,6]dec-8-en-3-one?
(1S,2S,4R,5S,6R,7R)-5-propan-2-yl-4-trimethylsilyltricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 262.47 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5S,6R,7R)-5-propan-2-yl-4-trimethylsilyltricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 11414353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).