9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione

C38H50O5 — CID 162828686

IUPAC9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione
SMILESCC(C)=CCCC(C)=CCC12CC3C4C(O)C(C)(C)C(C(C)C)CC4(C1=O)C(=O)C(C(=O)c1ccccc1)(C2=O)C3(C)C
InChIInChI=1S/C38H50O5/c1-22(2)14-13-15-24(5)18-19-36-20-27-28-30(40)34(6,7)26(23(3)4)21-37(28,31(36)41)33(43)38(32(36)42,35(27,8)9)29(39)25-16-11-10-12-17-25/h10-12,14,16-18,23,26-28,30,40H,13,15,19-21H2,1-9H3
InChIKeyDEQAWTTZWHYRGD-UHFFFAOYSA-N
MW586.81 g/mol
LogP7.37
Rot. Bonds8

About 9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione

9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione (PubChem CID 162828686) has the molecular formula C38H50O5 and a molecular weight of 586.81 g/mol. Its IUPAC name is 9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione.

Molecular Properties

Compound Name9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione
PubChem CID162828686
Molecular FormulaC38H50O5
Molecular Weight586.81 g/mol
Exact Mass586.37
IUPAC Name9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione
SMILESCC(C)=CCCC(C)=CCC12CC3C4C(O)C(C)(C)C(C(C)C)CC4(C1=O)C(=O)C(C(=O)c1ccccc1)(C2=O)C3(C)C
InChIInChI=1S/C38H50O5/c1-22(2)14-13-15-24(5)18-19-36-20-27-28-30(40)34(6,7)26(23(3)4)21-37(28,31(36)41)33(43)38(32(36)42,35(27,8)9)29(39)25-16-11-10-12-17-25/h10-12,14,16-18,23,26-28,30,40H,13,15,19-21H2,1-9H3
InChIKeyDEQAWTTZWHYRGD-UHFFFAOYSA-N
XLogP7.37
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.81
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione with MolForge

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Related Compounds

(1R,5R,7S,9R,11S)-9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
CID 162900629
11-benzoyl-13-(3,7-dimethylocta-2,6-dienyl)-3-(2-hydroxypropan-2-yl)-6,6,10,10-tetramethyl-4,5-dioxatetracyclo[9.3.1.19,13.01,7]hexadecane-12,14,15-trione
CID 75104364
(1S,3R,4R,6S,8R)-8-benzoyl-1-(3,7-dimethylocta-2,6-dienyl)-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-3-(3-methylbut-2-enyl)tricyclo[4.3.1.13,8]undecane-2,9,11-trione
CID 162860764
(1R,4S,8R,10R)-8-benzoyl-1-(3,7-dimethylocta-2,6-dienyl)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-10-(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
CID 162805218
(1S,3R,5S,6R,8R,10R,11S)-8-benzoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-11-(2-methylprop-1-enyl)-4-oxatetracyclo[6.3.1.16,10.01,5]tridecane-7,12-dione
CID 122380590
(1S,2S,5R,7R,9R,11S)-9-benzoyl-11-[(6E)-3,8-dimethylnona-2,6-dienyl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-enyl)-3-oxatetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
CID 162819395
1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 162141523
(1R,5S,9R,12R)-1-benzoyl-9-[(2S)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-4,4,12-trimethyl-11-(3-methylbut-2-enyl)-12-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione
CID 132566082
(1S,5R,7R)-1,5-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 171355596
(1R,5S,7S)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 102283767
(1R,5R,6R,9S,11R)-1-benzoyl-5-ethoxy-6-hydroxy-4,4,12,12-tetramethyl-9,11-bis(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]tridec-2(7)-ene-8,13-dione
CID 162938064
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione
CID 10063286

Frequently Asked Questions

What is the IUPAC name of 9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione?
The IUPAC name of 9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione (CID 162828686) is 9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione.
What is the SMILES notation for 9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione?
The canonical SMILES for 9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione is CC(C)=CCCC(C)=CCC12CC3C4C(O)C(C)(C)C(C(C)C)CC4(C1=O)C(=O)C(C(=O)c1ccccc1)(C2=O)C3(C)C.
What is the InChIKey of 9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione?
The InChIKey is DEQAWTTZWHYRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O5/c1-22(2)14-13-15-24(5)18-19-36-20-27-28-30(40)34(6,7)26(23(3)4)21-37(28,31(36)41)33(43)38(32(36)42,35(27,8)9)29(39)25-16-11-10-12-17-25/h10-12,14,16-18,23,26-28,30,40H,13,15,19-21H2,1-9H3.
What are the key properties of 9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione?
9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione has a molecular weight of 586.81 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione is sourced from PubChem (CID 162828686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).