(1R,4S,8R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione

C33H42O5 — CID 45484342

IUPAC(1R,4S,8R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
SMILESCC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](C(=O)c3ccccc3)(C(=O)C3=C2O[C@H](C(C)(C)O)C3)C1(C)C
InChIInChI=1S/C33H42O5/c1-20(2)14-15-23-19-32(17-16-21(3)4)28-24(18-25(38-28)31(7,8)37)27(35)33(29(32)36,30(23,5)6)26(34)22-12-10-9-11-13-22/h9-14,16,23,25,37H,15,17-19H2,1-8H3/t23-,25-,32+,33-/m0/s1
InChIKeyPHBDYBJOGVFIQU-JVDFBSCCSA-N
MW518.69 g/mol
LogP6.57
Rot. Bonds7

About (1R,4S,8R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione

(1R,4S,8R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione (PubChem CID 45484342) has the molecular formula C33H42O5 and a molecular weight of 518.69 g/mol. Its IUPAC name is (1R,4S,8R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione.

Molecular Properties

Compound Name(1R,4S,8R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
PubChem CID45484342
Molecular FormulaC33H42O5
Molecular Weight518.69 g/mol
Exact Mass518.30
IUPAC Name(1R,4S,8R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
SMILESCC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](C(=O)c3ccccc3)(C(=O)C3=C2O[C@H](C(C)(C)O)C3)C1(C)C
InChIInChI=1S/C33H42O5/c1-20(2)14-15-23-19-32(17-16-21(3)4)28-24(18-25(38-28)31(7,8)37)27(35)33(29(32)36,30(23,5)6)26(34)22-12-10-9-11-13-22/h9-14,16,23,25,37H,15,17-19H2,1-8H3/t23-,25-,32+,33-/m0/s1
InChIKeyPHBDYBJOGVFIQU-JVDFBSCCSA-N
XLogP6.57
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 56.57
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 (1R,4S,8R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione with MolForge

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Related Compounds

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Garcimultiflorone A
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Ochrocarpinone B
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Garcinielliptone Fb
CID 11433532
(1S,3S,8R,9R,10S)-8-benzoyl-6-[[(2S,4R)-4-(hydroxymethyl)-3,3,5,5-tetramethyloxolan-2-yl]methyl]-3-(2-hydroxypropan-2-yl)-9-methyl-10-(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 73355235
(1S,3R,8R,9R,10S)-8-benzoyl-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 134132857
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CID 9806094
1-Benzoyl-4-hydroxy-6,6-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 70300230
(1S,5R,7R)-5-Benzoyl-4-hydroxy-6,6-dimethyl-1,3,7-tris(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 24750354
(1S,4R,8S,10R)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
CID 9984117

Frequently Asked Questions

What is the IUPAC name of (1R,4S,8R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione?
The IUPAC name of (1R,4S,8R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione (CID 45484342) is (1R,4S,8R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione.
What is the SMILES notation for (1R,4S,8R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione?
The canonical SMILES for (1R,4S,8R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione is CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](C(=O)c3ccccc3)(C(=O)C3=C2O[C@H](C(C)(C)O)C3)C1(C)C.
What is the InChIKey of (1R,4S,8R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione?
The InChIKey is PHBDYBJOGVFIQU-JVDFBSCCSA-N. The full InChI is InChI=1S/C33H42O5/c1-20(2)14-15-23-19-32(17-16-21(3)4)28-24(18-25(38-28)31(7,8)37)27(35)33(29(32)36,30(23,5)6)26(34)22-12-10-9-11-13-22/h9-14,16,23,25,37H,15,17-19H2,1-8H3/t23-,25-,32+,33-/m0/s1.
What are the key properties of (1R,4S,8R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione?
(1R,4S,8R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione has a molecular weight of 518.69 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,8R,10S)-8-benzoyl-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-1,10-bis(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione is sourced from PubChem (CID 45484342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).