[(5R,6R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 2-methylpropanoate

C19H28O3 — CID 11781680

IUPAC[(5R,6R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H]1C(C)(C)C2CC[C@@H](C)C23C=CC(=O)[C@@]13C
InChIInChI=1S/C19H28O3/c1-11(2)15(21)22-16-17(4,5)13-8-7-12(3)19(13)10-9-14(20)18(16,19)6/h9-13,16H,7-8H2,1-6H3/t12-,13?,16-,18+,19?/m1/s1
InChIKeyGAGHJRGICKXQAK-UOMQPGFSSA-N
MW304.43 g/mol
LogP3.77
Rot. Bonds2

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

[(5R,6R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 2-methylpropanoate (PubChem CID 11781680) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is [(5R,6R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(5R,6R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 2-methylpropanoate
PubChem CID11781680
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name[(5R,6R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H]1C(C)(C)C2CC[C@@H](C)C23C=CC(=O)[C@@]13C
InChIInChI=1S/C19H28O3/c1-11(2)15(21)22-16-17(4,5)13-8-7-12(3)19(13)10-9-14(20)18(16,19)6/h9-13,16H,7-8H2,1-6H3/t12-,13?,16-,18+,19?/m1/s1
InChIKeyGAGHJRGICKXQAK-UOMQPGFSSA-N
XLogP3.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5R,6R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 2-methylpropanoate?
The IUPAC name of [(5R,6R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 2-methylpropanoate (CID 11781680) is [(5R,6R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 2-methylpropanoate.
What is the SMILES notation for [(5R,6R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 2-methylpropanoate?
The canonical SMILES for [(5R,6R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 2-methylpropanoate is CC(C)C(=O)O[C@@H]1C(C)(C)C2CC[C@@H](C)C23C=CC(=O)[C@@]13C.
What is the InChIKey of [(5R,6R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 2-methylpropanoate?
The InChIKey is GAGHJRGICKXQAK-UOMQPGFSSA-N. The full InChI is InChI=1S/C19H28O3/c1-11(2)15(21)22-16-17(4,5)13-8-7-12(3)19(13)10-9-14(20)18(16,19)6/h9-13,16H,7-8H2,1-6H3/t12-,13?,16-,18+,19?/m1/s1.
What are the key properties of [(5R,6R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 2-methylpropanoate?
[(5R,6R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 2-methylpropanoate has a molecular weight of 304.43 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 2-methylpropanoate is sourced from PubChem (CID 11781680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).