(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

C33H42O6 — CID 163035213

IUPAC(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
SMILESCC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@]23C[C@@H](C=CC(C)(C)O)C(C)(C)[C@](C(=O)c2ccccc2)(C1=O)C3=O
InChIInChI=1S/C33H42O6/c1-20(2)14-15-23-26(35)33(25(34)21-12-10-9-11-13-21)28(36)32(19-24(31(7,8)38)39-27(23)32)18-22(30(33,5)6)16-17-29(3,4)37/h9-14,16-17,22,24,37-38H,15,18-19H2,1-8H3/t22-,24-,32-,33-/m1/s1
InChIKeyMCORSAUVGAFHCE-POCMACRCSA-N
MW534.69 g/mol
LogP5.54
Rot. Bonds7

About (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

(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 (PubChem CID 163035213) has the molecular formula C33H42O6 and a molecular weight of 534.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163035213
Molecular FormulaC33H42O6
Molecular Weight534.69 g/mol
Exact Mass534.30
IUPAC Name(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
SMILESCC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@]23C[C@@H](C=CC(C)(C)O)C(C)(C)[C@](C(=O)c2ccccc2)(C1=O)C3=O
InChIInChI=1S/C33H42O6/c1-20(2)14-15-23-26(35)33(25(34)21-12-10-9-11-13-21)28(36)32(19-24(31(7,8)38)39-27(23)32)18-22(30(33,5)6)16-17-29(3,4)37/h9-14,16-17,22,24,37-38H,15,18-19H2,1-8H3/t22-,24-,32-,33-/m1/s1
InChIKeyMCORSAUVGAFHCE-POCMACRCSA-N
XLogP5.54
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 55.54
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 (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 with MolForge

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Related Compounds

(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
(3S)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 134852064
3-(2-hydroxypropan-2-yl)-9,9-dimethyl-8-(2-methylbutanoyl)-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 163047983
6-(3-hydroxy-3-methylbutyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-10-(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 162905799
(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
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
(1S,3S,8R,9R,10S)-3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 10650676
(1S,3S,8R,9R,10S)-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)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 73347651
(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,3R,9R,11R)-7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbut-1-enyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
CID 162952064
7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbut-1-enyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
CID 74412776

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@]23C[C@@H](C=CC(C)(C)O)C(C)(C)[C@](C(=O)c2ccccc2)(C1=O)C3=O.
What is the InChIKey of (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?
The InChIKey is MCORSAUVGAFHCE-POCMACRCSA-N. The full InChI is InChI=1S/C33H42O6/c1-20(2)14-15-23-26(35)33(25(34)21-12-10-9-11-13-21)28(36)32(19-24(31(7,8)38)39-27(23)32)18-22(30(33,5)6)16-17-29(3,4)37/h9-14,16-17,22,24,37-38H,15,18-19H2,1-8H3/t22-,24-,32-,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 534.69 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163035213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).