(1R,2S,5R,8S)-2,10,10-trimethyl-3-oxotricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate

C15H19O3- — CID 38356048

IUPAC(1R,2S,5R,8S)-2,10,10-trimethyl-3-oxotricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate
SMILESC[C@@H]1C(=O)C[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)C[C@]312
InChIInChI=1S/C15H20O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,15-/m1/s1
InChIKeyQNHNMKVZFMGGJB-LIEMUPCESA-M
MW247.31 g/mol
LogP1.32
Rot. Bonds1

About (1R,2S,5R,8S)-2,10,10-trimethyl-3-oxotricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate

(1R,2S,5R,8S)-2,10,10-trimethyl-3-oxotricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate (PubChem CID 38356048) has the molecular formula C15H19O3- and a molecular weight of 247.31 g/mol. Its IUPAC name is (1R,2S,5R,8S)-2,10,10-trimethyl-3-oxotricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate.

Molecular Properties

Compound Name(1R,2S,5R,8S)-2,10,10-trimethyl-3-oxotricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate
PubChem CID38356048
Molecular FormulaC15H19O3-
Molecular Weight247.31 g/mol
Exact Mass247.13
IUPAC Name(1R,2S,5R,8S)-2,10,10-trimethyl-3-oxotricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate
SMILESC[C@@H]1C(=O)C[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)C[C@]312
InChIInChI=1S/C15H20O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,15-/m1/s1
InChIKeyQNHNMKVZFMGGJB-LIEMUPCESA-M
XLogP1.32
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,8S)-2,10,10-trimethyl-3-oxotricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate?
The IUPAC name of (1R,2S,5R,8S)-2,10,10-trimethyl-3-oxotricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate (CID 38356048) is (1R,2S,5R,8S)-2,10,10-trimethyl-3-oxotricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate.
What is the SMILES notation for (1R,2S,5R,8S)-2,10,10-trimethyl-3-oxotricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate?
The canonical SMILES for (1R,2S,5R,8S)-2,10,10-trimethyl-3-oxotricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate is C[C@@H]1C(=O)C[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)C[C@]312.
What is the InChIKey of (1R,2S,5R,8S)-2,10,10-trimethyl-3-oxotricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate?
The InChIKey is QNHNMKVZFMGGJB-LIEMUPCESA-M. The full InChI is InChI=1S/C15H20O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,15-/m1/s1.
What are the key properties of (1R,2S,5R,8S)-2,10,10-trimethyl-3-oxotricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate?
(1R,2S,5R,8S)-2,10,10-trimethyl-3-oxotricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate has a molecular weight of 247.31 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,8S)-2,10,10-trimethyl-3-oxotricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate is sourced from PubChem (CID 38356048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).