[(1R,2R,4S,8R)-2-methyl-8-(6-methylhepta-1,5-dien-2-yl)-3-oxo-5-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl] acetate

C22H32O3 — CID 11100029

IUPAC[(1R,2R,4S,8R)-2-methyl-8-(6-methylhepta-1,5-dien-2-yl)-3-oxo-5-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl] acetate
SMILESC=C(CCC=C(C)C)[C@@H]1C[C@@H]2C=C(C(C)C)[C@H]1C(=O)[C@]2(C)OC(C)=O
InChIInChI=1S/C22H32O3/c1-13(2)9-8-10-15(5)19-12-17-11-18(14(3)4)20(19)21(24)22(17,7)25-16(6)23/h9,11,14,17,19-20H,5,8,10,12H2,1-4,6-7H3/t17-,19-,20+,22+/m0/s1
InChIKeyCVGRJLRTRPVRBZ-LLMJNHHCSA-N
MW344.50 g/mol
LogP5.03
Rot. Bonds6

About [(1R,2R,4S,8R)-2-methyl-8-(6-methylhepta-1,5-dien-2-yl)-3-oxo-5-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl] acetate

[(1R,2R,4S,8R)-2-methyl-8-(6-methylhepta-1,5-dien-2-yl)-3-oxo-5-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl] acetate (PubChem CID 11100029) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is [(1R,2R,4S,8R)-2-methyl-8-(6-methylhepta-1,5-dien-2-yl)-3-oxo-5-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S,8R)-2-methyl-8-(6-methylhepta-1,5-dien-2-yl)-3-oxo-5-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl] acetate
PubChem CID11100029
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name[(1R,2R,4S,8R)-2-methyl-8-(6-methylhepta-1,5-dien-2-yl)-3-oxo-5-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl] acetate
SMILESC=C(CCC=C(C)C)[C@@H]1C[C@@H]2C=C(C(C)C)[C@H]1C(=O)[C@]2(C)OC(C)=O
InChIInChI=1S/C22H32O3/c1-13(2)9-8-10-15(5)19-12-17-11-18(14(3)4)20(19)21(24)22(17,7)25-16(6)23/h9,11,14,17,19-20H,5,8,10,12H2,1-4,6-7H3/t17-,19-,20+,22+/m0/s1
InChIKeyCVGRJLRTRPVRBZ-LLMJNHHCSA-N
XLogP5.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R,4S,8R)-2-methyl-8-(6-methylhepta-1,5-dien-2-yl)-3-oxo-5-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl] acetate with MolForge

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Related Compounds

3-hydroxy-3-methyl-7-(6-methylhepta-1,5-dien-2-yl)-6-propan-2-ylbicyclo[2.2.2]oct-5-en-2-one
CID 15347151
(2S,4S,5R)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one
CID 102285240
4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol
CID 75220675
2,3,4-trihydroxy-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one
CID 72751231
(2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one
CID 5279291
[(1S)-4-methyl-1-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-en-1-yl] acetate
CID 102125310
(3R,4aR,8aR)-5,8a-dimethyl-3-(6-methylhepta-1,5-dien-2-yl)-2,3,4,4a,7,8-hexahydro-1H-naphthalene
CID 71569019
(4S,5R)-4-hydroxy-5-[(4R,5E,9E)-4-hydroxy-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]-2-methylcyclohex-2-en-1-one
CID 71577242
4-hydroxy-5-(4-hydroxy-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl)-2-methylcyclohex-2-en-1-one
CID 78118801
(1S,2R,3R,5R,6R,7R,8R)-2,8-dimethyl-5-(6-methylhepta-1,5-dien-2-yl)tricyclo[5.3.0.02,6]decan-3-ol
CID 11022554
1-ethenyl-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)-2-prop-1-en-2-ylcyclohexane
CID 163061333
[(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 46848864

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,8R)-2-methyl-8-(6-methylhepta-1,5-dien-2-yl)-3-oxo-5-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl] acetate?
The IUPAC name of [(1R,2R,4S,8R)-2-methyl-8-(6-methylhepta-1,5-dien-2-yl)-3-oxo-5-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl] acetate (CID 11100029) is [(1R,2R,4S,8R)-2-methyl-8-(6-methylhepta-1,5-dien-2-yl)-3-oxo-5-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl] acetate.
What is the SMILES notation for [(1R,2R,4S,8R)-2-methyl-8-(6-methylhepta-1,5-dien-2-yl)-3-oxo-5-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl] acetate?
The canonical SMILES for [(1R,2R,4S,8R)-2-methyl-8-(6-methylhepta-1,5-dien-2-yl)-3-oxo-5-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl] acetate is C=C(CCC=C(C)C)[C@@H]1C[C@@H]2C=C(C(C)C)[C@H]1C(=O)[C@]2(C)OC(C)=O.
What is the InChIKey of [(1R,2R,4S,8R)-2-methyl-8-(6-methylhepta-1,5-dien-2-yl)-3-oxo-5-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl] acetate?
The InChIKey is CVGRJLRTRPVRBZ-LLMJNHHCSA-N. The full InChI is InChI=1S/C22H32O3/c1-13(2)9-8-10-15(5)19-12-17-11-18(14(3)4)20(19)21(24)22(17,7)25-16(6)23/h9,11,14,17,19-20H,5,8,10,12H2,1-4,6-7H3/t17-,19-,20+,22+/m0/s1.
What are the key properties of [(1R,2R,4S,8R)-2-methyl-8-(6-methylhepta-1,5-dien-2-yl)-3-oxo-5-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl] acetate?
[(1R,2R,4S,8R)-2-methyl-8-(6-methylhepta-1,5-dien-2-yl)-3-oxo-5-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl] acetate has a molecular weight of 344.50 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,8R)-2-methyl-8-(6-methylhepta-1,5-dien-2-yl)-3-oxo-5-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl] acetate is sourced from PubChem (CID 11100029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).