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

C17H24O3 — CID 15906467

IUPAC[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate
SMILESCC(=O)O[C@H]1C(C)(C)[C@@H]2CC[C@@H](C)[C@@]23C=CC(=O)[C@@]13C
InChIInChI=1S/C17H24O3/c1-10-6-7-12-15(3,4)14(20-11(2)18)16(5)13(19)8-9-17(10,12)16/h8-10,12,14H,6-7H2,1-5H3/t10-,12+,14+,16+,17+/m1/s1
InChIKeyLKQSYAJIJPIKFF-NSZXUFFLSA-N
MW276.38 g/mol
LogP3.14
Rot. Bonds1

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

[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate (PubChem CID 15906467) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate.

Molecular Properties

Compound Name[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate
PubChem CID15906467
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate
SMILESCC(=O)O[C@H]1C(C)(C)[C@@H]2CC[C@@H](C)[C@@]23C=CC(=O)[C@@]13C
InChIInChI=1S/C17H24O3/c1-10-6-7-12-15(3,4)14(20-11(2)18)16(5)13(19)8-9-17(10,12)16/h8-10,12,14H,6-7H2,1-5H3/t10-,12+,14+,16+,17+/m1/s1
InChIKeyLKQSYAJIJPIKFF-NSZXUFFLSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

(9-hydroxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl) 2-methylbut-2-enoate
CID 85224353
[(1R,5R,6S,8R,9R,11R)-9-(1-hydroxyethenoxy)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] (Z)-2-methylbut-2-enoate
CID 163103485
(2,6,8-trimethyl-9-oxo-6-tricyclo[6.3.0.01,5]undec-10-enyl)methyl 2-methylpropanoate
CID 162878520
[(3aS,6S,6aS,9aS,9bR)-6,9a-dimethyl-3-methylidene-2,9-dioxo-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-6a-yl] acetate
CID 56664965
[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate
CID 10559066
[4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 75579412
[(1R,2R,5S,7R,8S,9S)-2,6,6,8-tetramethyl-9-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 139246777
[(1S,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 98139389
[(1S,2R,5S,7R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 122610127
[(2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 134736182
[(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 927604
[(4R,5S,7R)-4-methyl-10-oxospiro[4.5]dec-8-en-7-yl] acetate
CID 11074972

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate?
The IUPAC name of [(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) is [(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate.
What is the SMILES notation for [(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate?
The canonical SMILES for [(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate is CC(=O)O[C@H]1C(C)(C)[C@@H]2CC[C@@H](C)[C@@]23C=CC(=O)[C@@]13C.
What is the InChIKey of [(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate?
The InChIKey is LKQSYAJIJPIKFF-NSZXUFFLSA-N. The full InChI is InChI=1S/C17H24O3/c1-10-6-7-12-15(3,4)14(20-11(2)18)16(5)13(19)8-9-17(10,12)16/h8-10,12,14H,6-7H2,1-5H3/t10-,12+,14+,16+,17+/m1/s1.
What are the key properties of [(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate?
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate has a molecular weight of 276.38 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate is sourced from PubChem (CID 15906467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).