(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

C38H50O5 — CID 162860764

IUPAC(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
SMILESCC(C)=CCCC(C)=CC[C@]12C[C@@H]3C[C@@H](C(C)(C)O)[C@](CC=C(C)C)(C1=O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C
InChIInChI=1S/C38H50O5/c1-24(2)14-13-15-26(5)19-20-36-23-28-22-29(35(8,9)43)37(31(36)40,21-18-25(3)4)33(42)38(32(36)41,34(28,6)7)30(39)27-16-11-10-12-17-27/h10-12,14,16-19,28-29,43H,13,15,20-23H2,1-9H3/t28-,29-,36-,37+,38-/m0/s1
InChIKeyGGXZVCSJJZPQKC-ZDXXRYHQSA-N
MW586.81 g/mol
LogP7.83
Rot. Bonds10

About (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

(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 (PubChem CID 162860764) has the molecular formula C38H50O5 and a molecular weight of 586.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162860764
Molecular FormulaC38H50O5
Molecular Weight586.81 g/mol
Exact Mass586.37
IUPAC Name(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
SMILESCC(C)=CCCC(C)=CC[C@]12C[C@@H]3C[C@@H](C(C)(C)O)[C@](CC=C(C)C)(C1=O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C
InChIInChI=1S/C38H50O5/c1-24(2)14-13-15-26(5)19-20-36-23-28-22-29(35(8,9)43)37(31(36)40,21-18-25(3)4)33(42)38(32(36)41,34(28,6)7)30(39)27-16-11-10-12-17-27/h10-12,14,16-19,28-29,43H,13,15,20-23H2,1-9H3/t28-,29-,36-,37+,38-/m0/s1
InChIKeyGGXZVCSJJZPQKC-ZDXXRYHQSA-N
XLogP7.83
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.81
LogP ≤ 57.83
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 (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 with MolForge

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Related Compounds

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
(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
(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
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
(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
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
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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCCC(C)=CC[C@]12C[C@@H]3C[C@@H](C(C)(C)O)[C@](CC=C(C)C)(C1=O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C.
What is the InChIKey of (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?
The InChIKey is GGXZVCSJJZPQKC-ZDXXRYHQSA-N. The full InChI is InChI=1S/C38H50O5/c1-24(2)14-13-15-26(5)19-20-36-23-28-22-29(35(8,9)43)37(31(36)40,21-18-25(3)4)33(42)38(32(36)41,34(28,6)7)30(39)27-16-11-10-12-17-27/h10-12,14,16-19,28-29,43H,13,15,20-23H2,1-9H3/t28-,29-,36-,37+,38-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 586.81 g/mol, XLogP of 7.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162860764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).