(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

C38H50O6 — CID 122380590

IUPAC(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
SMILESCC(C)=CCC/C(C)=C/C[C@]12C[C@@H]3[C@H](C=C(C)C)[C@@]4(C[C@H](C(C)(C)O)O[C@@]14O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C
InChIInChI=1S/C38H50O6/c1-23(2)14-13-15-25(5)18-19-35-21-28-27(20-24(3)4)36(22-29(34(8,9)42)44-38(35,36)43)32(41)37(31(35)40,33(28,6)7)30(39)26-16-11-10-12-17-26/h10-12,14,16-18,20,27-29,42-43H,13,15,19,21-22H2,1-9H3/b25-18+/t27-,28+,29+,35+,36-,37-,38-/m0/s1
InChIKeyLIVNUHGZNPWRLT-ZTRJJWIHSA-N
MW602.81 g/mol
LogP6.95
Rot. Bonds9

About (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

(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 (PubChem CID 122380590) has the molecular formula C38H50O6 and a molecular weight of 602.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122380590
Molecular FormulaC38H50O6
Molecular Weight602.81 g/mol
Exact Mass602.36
IUPAC Name(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
SMILESCC(C)=CCC/C(C)=C/C[C@]12C[C@@H]3[C@H](C=C(C)C)[C@@]4(C[C@H](C(C)(C)O)O[C@@]14O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C
InChIInChI=1S/C38H50O6/c1-23(2)14-13-15-25(5)18-19-35-21-28-27(20-24(3)4)36(22-29(34(8,9)42)44-38(35,36)43)32(41)37(31(35)40,33(28,6)7)30(39)26-16-11-10-12-17-26/h10-12,14,16-18,20,27-29,42-43H,13,15,19,21-22H2,1-9H3/b25-18+/t27-,28+,29+,35+,36-,37-,38-/m0/s1
InChIKeyLIVNUHGZNPWRLT-ZTRJJWIHSA-N
XLogP6.95
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.81
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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,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,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,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,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,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
(1R,3R,8S,10S)-8-benzoyl-10-(3-hydroxy-3-methylbut-1-enyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-6-(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 163035213
(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
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione
CID 10063286

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCC/C(C)=C/C[C@]12C[C@@H]3[C@H](C=C(C)C)[C@@]4(C[C@H](C(C)(C)O)O[C@@]14O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C.
What is the InChIKey of (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?
The InChIKey is LIVNUHGZNPWRLT-ZTRJJWIHSA-N. The full InChI is InChI=1S/C38H50O6/c1-23(2)14-13-15-25(5)18-19-35-21-28-27(20-24(3)4)36(22-29(34(8,9)42)44-38(35,36)43)32(41)37(31(35)40,33(28,6)7)30(39)26-16-11-10-12-17-26/h10-12,14,16-18,20,27-29,42-43H,13,15,19,21-22H2,1-9H3/b25-18+/t27-,28+,29+,35+,36-,37-,38-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 602.81 g/mol, XLogP of 6.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122380590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).