[(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] propanoate

C18H26O3 — CID 162988477

IUPAC[(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] propanoate
SMILESCCC(=O)O[C@H]1C(C)(C)[C@@H]2CC[C@@H](C)[C@]23C=CC(=O)[C@@]13C
InChIInChI=1S/C18H26O3/c1-6-14(20)21-15-16(3,4)12-8-7-11(2)18(12)10-9-13(19)17(15,18)5/h9-12,15H,6-8H2,1-5H3/t11-,12+,15+,17+,18-/m1/s1
InChIKeyUQBJIKWYBDZGLN-WQJAUYSESA-N
MW290.40 g/mol
LogP3.53
Rot. Bonds2

About [(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] propanoate

[(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] propanoate (PubChem CID 162988477) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is [(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] propanoate.

Molecular Properties

Compound Name[(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] propanoate
PubChem CID162988477
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name[(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] propanoate
SMILESCCC(=O)O[C@H]1C(C)(C)[C@@H]2CC[C@@H](C)[C@]23C=CC(=O)[C@@]13C
InChIInChI=1S/C18H26O3/c1-6-14(20)21-15-16(3,4)12-8-7-11(2)18(12)10-9-13(19)17(15,18)5/h9-12,15H,6-8H2,1-5H3/t11-,12+,15+,17+,18-/m1/s1
InChIKeyUQBJIKWYBDZGLN-WQJAUYSESA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127042638
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate
CID 15906465
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate
CID 15906467
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate
CID 21668639
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 3-methylbut-2-enoate
CID 21668640
Phomalairdenone C
CID 21668643
[(1R,5R,6S,8R,9R,11R)-9-acetyloxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate
CID 101699419
[(1R,5R,6S,8R,9R,11R)-9-acetyloxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 2-methylpropanoate
CID 101856397
[(1R,5R,6S,8R,9R,11R)-9-acetyloxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate
CID 101856398
[(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (E)-2-methylbut-2-enoate
CID 162924109
[(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate
CID 162972563
[(1R,5R,6S,8R,9R,11R)-9-acetyloxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] propanoate
CID 163048483

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] propanoate?
The IUPAC name of [(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] propanoate (CID 162988477) is [(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] propanoate.
What is the SMILES notation for [(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] propanoate?
The canonical SMILES for [(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] propanoate is CCC(=O)O[C@H]1C(C)(C)[C@@H]2CC[C@@H](C)[C@]23C=CC(=O)[C@@]13C.
What is the InChIKey of [(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] propanoate?
The InChIKey is UQBJIKWYBDZGLN-WQJAUYSESA-N. The full InChI is InChI=1S/C18H26O3/c1-6-14(20)21-15-16(3,4)12-8-7-11(2)18(12)10-9-13(19)17(15,18)5/h9-12,15H,6-8H2,1-5H3/t11-,12+,15+,17+,18-/m1/s1.
What are the key properties of [(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] propanoate?
[(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] propanoate has a molecular weight of 290.40 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] propanoate is sourced from PubChem (CID 162988477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).