(1S,5S,6R,8S)-5-methyl-9-methylidene-5-[(E)-3-tribenzylstannylprop-2-enyl]tricyclo[6.2.2.01,6]dodec-2-en-4-one

C38H42OSn — CID 24899358

IUPAC(1S,5S,6R,8S)-5-methyl-9-methylidene-5-[(E)-3-tribenzylstannylprop-2-enyl]tricyclo[6.2.2.01,6]dodec-2-en-4-one
SMILESC=C1C[C@@]23C=CC(=O)[C@@](C)(C/C=C/[Sn](Cc4ccccc4)(Cc4ccccc4)Cc4ccccc4)[C@@H]2C[C@@H]1CC3
InChIInChI=1S/C17H21O.3C7H7.Sn/c1-4-7-16(3)14-10-13-5-8-17(14,11-12(13)2)9-6-15(16)18;3*1-7-5-3-2-4-6-7;/h1,4,6,9,13-14H,2,5,7-8,10-11H2,3H3;3*2-6H,1H2;/t13-,14-,16-,17+;;;;/m0..../s1
InChIKeyKPARNXVZUVSGGB-LMBLQNHYSA-N
MW633.46 g/mol
LogP8.77
Rot. Bonds9

About (1S,5S,6R,8S)-5-methyl-9-methylidene-5-[(E)-3-tribenzylstannylprop-2-enyl]tricyclo[6.2.2.01,6]dodec-2-en-4-one

(1S,5S,6R,8S)-5-methyl-9-methylidene-5-[(E)-3-tribenzylstannylprop-2-enyl]tricyclo[6.2.2.01,6]dodec-2-en-4-one (PubChem CID 24899358) has the molecular formula C38H42OSn and a molecular weight of 633.46 g/mol. Its IUPAC name is (1S,5S,6R,8S)-5-methyl-9-methylidene-5-[(E)-3-tribenzylstannylprop-2-enyl]tricyclo[6.2.2.01,6]dodec-2-en-4-one.

Molecular Properties

Compound Name(1S,5S,6R,8S)-5-methyl-9-methylidene-5-[(E)-3-tribenzylstannylprop-2-enyl]tricyclo[6.2.2.01,6]dodec-2-en-4-one
PubChem CID24899358
Molecular FormulaC38H42OSn
Molecular Weight633.46 g/mol
Exact Mass634.23
IUPAC Name(1S,5S,6R,8S)-5-methyl-9-methylidene-5-[(E)-3-tribenzylstannylprop-2-enyl]tricyclo[6.2.2.01,6]dodec-2-en-4-one
SMILESC=C1C[C@@]23C=CC(=O)[C@@](C)(C/C=C/[Sn](Cc4ccccc4)(Cc4ccccc4)Cc4ccccc4)[C@@H]2C[C@@H]1CC3
InChIInChI=1S/C17H21O.3C7H7.Sn/c1-4-7-16(3)14-10-13-5-8-17(14,11-12(13)2)9-6-15(16)18;3*1-7-5-3-2-4-6-7;/h1,4,6,9,13-14H,2,5,7-8,10-11H2,3H3;3*2-6H,1H2;/t13-,14-,16-,17+;;;;/m0..../s1
InChIKeyKPARNXVZUVSGGB-LMBLQNHYSA-N
XLogP8.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.46
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,5S,6R,8S)-5-methyl-9-methylidene-5-[(E)-3-tribenzylstannylprop-2-enyl]tricyclo[6.2.2.01,6]dodec-2-en-4-one with MolForge

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Related Compounds

3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid
CID 135032378
[2,4-dihydroxy-3-[3-[(1S,5S,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]phenyl] formate
CID 88857664
(1R,6S,8S)-9-methylidenetricyclo[6.2.2.01,6]dodec-2-en-4-one
CID 24808693
(1S,5S,6R,7R,9S,10R)-5,9-dimethyl-5-prop-2-enyltetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one
CID 101449650
(1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one
CID 12002656
(2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one
CID 11183780
5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione
CID 134953358
(2R)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-ol
CID 131850860
(2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one
CID 11379955
2-(1-methylcyclopropyl)but-3-enylbenzene
CID 142432672
1'-benzyl-3'-ethenylspiro[naphthalene-1,4'-piperidine]-2-one
CID 132937395
(2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one
CID 102124068

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,8S)-5-methyl-9-methylidene-5-[(E)-3-tribenzylstannylprop-2-enyl]tricyclo[6.2.2.01,6]dodec-2-en-4-one?
The IUPAC name of (1S,5S,6R,8S)-5-methyl-9-methylidene-5-[(E)-3-tribenzylstannylprop-2-enyl]tricyclo[6.2.2.01,6]dodec-2-en-4-one (CID 24899358) is (1S,5S,6R,8S)-5-methyl-9-methylidene-5-[(E)-3-tribenzylstannylprop-2-enyl]tricyclo[6.2.2.01,6]dodec-2-en-4-one.
What is the SMILES notation for (1S,5S,6R,8S)-5-methyl-9-methylidene-5-[(E)-3-tribenzylstannylprop-2-enyl]tricyclo[6.2.2.01,6]dodec-2-en-4-one?
The canonical SMILES for (1S,5S,6R,8S)-5-methyl-9-methylidene-5-[(E)-3-tribenzylstannylprop-2-enyl]tricyclo[6.2.2.01,6]dodec-2-en-4-one is C=C1C[C@@]23C=CC(=O)[C@@](C)(C/C=C/[Sn](Cc4ccccc4)(Cc4ccccc4)Cc4ccccc4)[C@@H]2C[C@@H]1CC3.
What is the InChIKey of (1S,5S,6R,8S)-5-methyl-9-methylidene-5-[(E)-3-tribenzylstannylprop-2-enyl]tricyclo[6.2.2.01,6]dodec-2-en-4-one?
The InChIKey is KPARNXVZUVSGGB-LMBLQNHYSA-N. The full InChI is InChI=1S/C17H21O.3C7H7.Sn/c1-4-7-16(3)14-10-13-5-8-17(14,11-12(13)2)9-6-15(16)18;3*1-7-5-3-2-4-6-7;/h1,4,6,9,13-14H,2,5,7-8,10-11H2,3H3;3*2-6H,1H2;/t13-,14-,16-,17+;;;;/m0..../s1.
What are the key properties of (1S,5S,6R,8S)-5-methyl-9-methylidene-5-[(E)-3-tribenzylstannylprop-2-enyl]tricyclo[6.2.2.01,6]dodec-2-en-4-one?
(1S,5S,6R,8S)-5-methyl-9-methylidene-5-[(E)-3-tribenzylstannylprop-2-enyl]tricyclo[6.2.2.01,6]dodec-2-en-4-one has a molecular weight of 633.46 g/mol, XLogP of 8.77, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,8S)-5-methyl-9-methylidene-5-[(E)-3-tribenzylstannylprop-2-enyl]tricyclo[6.2.2.01,6]dodec-2-en-4-one is sourced from PubChem (CID 24899358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).