(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

C18H24O — CID 101449650

IUPAC(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
SMILESC=CC[C@]1(C)C(=O)C=C[C@]23C[C@H]4C[C@H](C[C@@]4(C)C2)[C@H]31
InChIInChI=1S/C18H24O/c1-4-6-17(3)14(19)5-7-18-10-13-8-12(15(17)18)9-16(13,2)11-18/h4-5,7,12-13,15H,1,6,8-11H2,2-3H3/t12-,13-,15+,16+,17-,18+/m1/s1
InChIKeyAIMSLIUOOJGZJQ-YYUWBZLNSA-N
MW256.39 g/mol
LogP4.15
Rot. Bonds2

About (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

(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 (PubChem CID 101449650) has the molecular formula C18H24O and a molecular weight of 256.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101449650
Molecular FormulaC18H24O
Molecular Weight256.39 g/mol
Exact Mass256.18
IUPAC Name(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
SMILESC=CC[C@]1(C)C(=O)C=C[C@]23C[C@H]4C[C@H](C[C@@]4(C)C2)[C@H]31
InChIInChI=1S/C18H24O/c1-4-6-17(3)14(19)5-7-18-10-13-8-12(15(17)18)9-16(13,2)11-18/h4-5,7,12-13,15H,1,6,8-11H2,2-3H3/t12-,13-,15+,16+,17-,18+/m1/s1
InChIKeyAIMSLIUOOJGZJQ-YYUWBZLNSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(5R,6S)-5-methyl-5-prop-2-enyltetracyclo[7.3.1.17,11.01,6]tetradec-2-en-4-one
CID 102318467
(4R,5S)-5-methyl-4-propan-2-yl-5-prop-2-enylcyclopent-2-en-1-one
CID 131109256
3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoic acid
CID 135032378
CID 88974455
CID 88974455
3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzamide
CID 25111663
3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 101454486
methyl 3-[(1R,5S,6S,8S,9S)-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
CID 163061515
(3aR,5R,7aS)-5-methyl-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione
CID 46900318
methyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate
CID 54584997
trans-(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 11229012
trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 10725788

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[C@]1(C)C(=O)C=C[C@]23C[C@H]4C[C@H](C[C@@]4(C)C2)[C@H]31.
What is the InChIKey of (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?
The InChIKey is AIMSLIUOOJGZJQ-YYUWBZLNSA-N. The full InChI is InChI=1S/C18H24O/c1-4-6-17(3)14(19)5-7-18-10-13-8-12(15(17)18)9-16(13,2)11-18/h4-5,7,12-13,15H,1,6,8-11H2,2-3H3/t12-,13-,15+,16+,17-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 256.39 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101449650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).