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

C38H50O7 — CID 75104364

IUPAC11-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
SMILESCC(C)=CCCC(C)=CCC12CC3CC4C(C)(C)OOC(C(C)(C)O)CC4(C1=O)C(=O)C(C(=O)c1ccccc1)(C2=O)C3(C)C
InChIInChI=1S/C38H50O7/c1-23(2)14-13-15-24(3)18-19-36-21-26-20-27-35(8,9)45-44-28(34(6,7)43)22-37(27,30(36)40)32(42)38(31(36)41,33(26,4)5)29(39)25-16-11-10-12-17-25/h10-12,14,16-18,26-28,43H,13,15,19-22H2,1-9H3
InChIKeyDCSFMYBSUBGTPD-UHFFFAOYSA-N
MW618.81 g/mol
LogP6.97
Rot. Bonds8

About 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

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 (PubChem CID 75104364) has the molecular formula C38H50O7 and a molecular weight of 618.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID75104364
Molecular FormulaC38H50O7
Molecular Weight618.81 g/mol
Exact Mass618.36
IUPAC Name11-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
SMILESCC(C)=CCCC(C)=CCC12CC3CC4C(C)(C)OOC(C(C)(C)O)CC4(C1=O)C(=O)C(C(=O)c1ccccc1)(C2=O)C3(C)C
InChIInChI=1S/C38H50O7/c1-23(2)14-13-15-24(3)18-19-36-21-26-20-27-35(8,9)45-44-28(34(6,7)43)22-37(27,30(36)40)32(42)38(31(36)41,33(26,4)5)29(39)25-16-11-10-12-17-25/h10-12,14,16-18,26-28,43H,13,15,19-22H2,1-9H3
InChIKeyDCSFMYBSUBGTPD-UHFFFAOYSA-N
XLogP6.97
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.81
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
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
(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,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
(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
(1R,3R,6S,8S,10S,12Z)-6-(2-hydroperoxypropan-2-yl)-12-[hydroxy(phenyl)methylidene]-3-methyl-1,10-bis(3-methylbut-2-enyl)-4,5-dioxatricyclo[8.3.1.03,8]tetradecane-11,13,14-trione
CID 177452391
(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
1-benzoyl-4-(2-hydroxypropan-2-yl)-11,11-dimethyl-8,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodecane-7,12-dione
CID 163104219
(1S,3S,8R,10R)-8-benzoyl-3-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 162942321
(3S)-8-benzoyl-3-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 86765189
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=CCCC(C)=CCC12CC3CC4C(C)(C)OOC(C(C)(C)O)CC4(C1=O)C(=O)C(C(=O)c1ccccc1)(C2=O)C3(C)C.
What is the InChIKey of 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?
The InChIKey is DCSFMYBSUBGTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O7/c1-23(2)14-13-15-24(3)18-19-36-21-26-20-27-35(8,9)45-44-28(34(6,7)43)22-37(27,30(36)40)32(42)38(31(36)41,33(26,4)5)29(39)25-16-11-10-12-17-25/h10-12,14,16-18,26-28,43H,13,15,19-22H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 618.81 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75104364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).