[(6E,9R,10S,10aS)-7-methyl-10-(6-methylhept-5-en-2-yl)-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-9-yl] acetate

C22H32O4 — CID 163013310

IUPAC[(6E,9R,10S,10aS)-7-methyl-10-(6-methylhept-5-en-2-yl)-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-9-yl] acetate
SMILESCC(=O)O[C@@H]1C/C(C)=C/CC=C2C(=O)OC[C@H]2[C@@H]1C(C)CCC=C(C)C
InChIInChI=1S/C22H32O4/c1-14(2)8-6-10-16(4)21-19-13-25-22(24)18(19)11-7-9-15(3)12-20(21)26-17(5)23/h8-9,11,16,19-21H,6-7,10,12-13H2,1-5H3/b15-9+,18-11?/t16?,19-,20-,21+/m1/s1
InChIKeyMFANFVLPLDXKAO-QPVLRBICSA-N
MW360.49 g/mol
LogP4.76
Rot. Bonds5

About [(6E,9R,10S,10aS)-7-methyl-10-(6-methylhept-5-en-2-yl)-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-9-yl] acetate

[(6E,9R,10S,10aS)-7-methyl-10-(6-methylhept-5-en-2-yl)-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-9-yl] acetate (PubChem CID 163013310) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(6E,9R,10S,10aS)-7-methyl-10-(6-methylhept-5-en-2-yl)-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-9-yl] acetate.

Molecular Properties

Compound Name[(6E,9R,10S,10aS)-7-methyl-10-(6-methylhept-5-en-2-yl)-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-9-yl] acetate
PubChem CID163013310
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(6E,9R,10S,10aS)-7-methyl-10-(6-methylhept-5-en-2-yl)-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-9-yl] acetate
SMILESCC(=O)O[C@@H]1C/C(C)=C/CC=C2C(=O)OC[C@H]2[C@@H]1C(C)CCC=C(C)C
InChIInChI=1S/C22H32O4/c1-14(2)8-6-10-16(4)21-19-13-25-22(24)18(19)11-7-9-15(3)12-20(21)26-17(5)23/h8-9,11,16,19-21H,6-7,10,12-13H2,1-5H3/b15-9+,18-11?/t16?,19-,20-,21+/m1/s1
InChIKeyMFANFVLPLDXKAO-QPVLRBICSA-N
XLogP4.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(6E,9R,10S,10aS)-7-methyl-10-(6-methylhept-5-en-2-yl)-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-9-yl] acetate with MolForge

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Related Compounds

(4R,6R,8R,9S,10S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-13-one
CID 162873867
[(2S,4R,5S,7R,8S)-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate
CID 162943642
[(1R,2E,5E,8R)-2-formyl-6-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-dien-1-yl]methyl acetate
CID 163020767
(5E,8R,11S)-6-methyl-11-(6-methylhept-5-en-2-yl)-9-oxabicyclo[6.2.1]undec-5-ene-2,10-dione
CID 22832512
[(2S,4S,5R,7R,8S,10S)-10-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate
CID 162948748
(7S,8R,9R)-7-hydroxy-9-[(S)-hydroxy-[(2R,4R,5S,7S,8R,12S)-7-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde
CID 162962811
(1E,4E,8R)-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde
CID 163028991
[(1R,4S,6R,10R)-7-formyl-4-[(2R)-6-methylhept-5-en-2-yl]-2-methylidene-10-bicyclo[4.3.1]dec-7-enyl] acetate
CID 162973994
[(2S,4S,5R,7R,8S,10R,12S)-10,12-dihydroxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate
CID 162962289
[(1R)-3-methylcyclohex-2-en-1-yl] (3R)-3,7-dimethyloct-6-enoate
CID 10849244
[(1R,2R,3S,4R,6E,10R)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
CID 163067799
[(3R,4S,5R,6S)-4,5-dihydroxy-6-[[(5R,8S)-1-hydroxy-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]oxan-3-yl] acetate
CID 163018397

Frequently Asked Questions

What is the IUPAC name of [(6E,9R,10S,10aS)-7-methyl-10-(6-methylhept-5-en-2-yl)-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-9-yl] acetate?
The IUPAC name of [(6E,9R,10S,10aS)-7-methyl-10-(6-methylhept-5-en-2-yl)-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-9-yl] acetate (CID 163013310) is [(6E,9R,10S,10aS)-7-methyl-10-(6-methylhept-5-en-2-yl)-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-9-yl] acetate.
What is the SMILES notation for [(6E,9R,10S,10aS)-7-methyl-10-(6-methylhept-5-en-2-yl)-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-9-yl] acetate?
The canonical SMILES for [(6E,9R,10S,10aS)-7-methyl-10-(6-methylhept-5-en-2-yl)-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-9-yl] acetate is CC(=O)O[C@@H]1C/C(C)=C/CC=C2C(=O)OC[C@H]2[C@@H]1C(C)CCC=C(C)C.
What is the InChIKey of [(6E,9R,10S,10aS)-7-methyl-10-(6-methylhept-5-en-2-yl)-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-9-yl] acetate?
The InChIKey is MFANFVLPLDXKAO-QPVLRBICSA-N. The full InChI is InChI=1S/C22H32O4/c1-14(2)8-6-10-16(4)21-19-13-25-22(24)18(19)11-7-9-15(3)12-20(21)26-17(5)23/h8-9,11,16,19-21H,6-7,10,12-13H2,1-5H3/b15-9+,18-11?/t16?,19-,20-,21+/m1/s1.
What are the key properties of [(6E,9R,10S,10aS)-7-methyl-10-(6-methylhept-5-en-2-yl)-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-9-yl] acetate?
[(6E,9R,10S,10aS)-7-methyl-10-(6-methylhept-5-en-2-yl)-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-9-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,9R,10S,10aS)-7-methyl-10-(6-methylhept-5-en-2-yl)-3-oxo-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-9-yl] acetate is sourced from PubChem (CID 163013310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).