(1R,3R,8S,10R)-8-benzoyl-3-(2-hydroxypropan-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

C33H42O5 — CID 11114020

IUPAC(1R,3R,8S,10R)-8-benzoyl-3-(2-hydroxypropan-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
SMILESCC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@]23C[C@@H](CC=C(C)C)C(C)(C)[C@](C(=O)c2ccccc2)(C1=O)C3=O
InChIInChI=1S/C33H42O5/c1-20(2)14-16-23-18-32-19-25(31(7,8)37)38-28(32)24(17-15-21(3)4)27(35)33(29(32)36,30(23,5)6)26(34)22-12-10-9-11-13-22/h9-15,23,25,37H,16-19H2,1-8H3/t23-,25-,32-,33-/m1/s1
InChIKeyHDUWARMIHZANDI-PJOSOZFHSA-N
MW518.69 g/mol
LogP6.57
Rot. Bonds7

About (1R,3R,8S,10R)-8-benzoyl-3-(2-hydroxypropan-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

(1R,3R,8S,10R)-8-benzoyl-3-(2-hydroxypropan-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 (PubChem CID 11114020) has the molecular formula C33H42O5 and a molecular weight of 518.69 g/mol. Its IUPAC name is (1R,3R,8S,10R)-8-benzoyl-3-(2-hydroxypropan-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.

Molecular Properties

Compound Name(1R,3R,8S,10R)-8-benzoyl-3-(2-hydroxypropan-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
PubChem CID11114020
Molecular FormulaC33H42O5
Molecular Weight518.69 g/mol
Exact Mass518.30
IUPAC Name(1R,3R,8S,10R)-8-benzoyl-3-(2-hydroxypropan-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
SMILESCC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@]23C[C@@H](CC=C(C)C)C(C)(C)[C@](C(=O)c2ccccc2)(C1=O)C3=O
InChIInChI=1S/C33H42O5/c1-20(2)14-16-23-18-32-19-25(31(7,8)37)38-28(32)24(17-15-21(3)4)27(35)33(29(32)36,30(23,5)6)26(34)22-12-10-9-11-13-22/h9-15,23,25,37H,16-19H2,1-8H3/t23-,25-,32-,33-/m1/s1
InChIKeyHDUWARMIHZANDI-PJOSOZFHSA-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,3R,8S,10R)-8-benzoyl-3-(2-hydroxypropan-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,8S,10R)-8-benzoyl-3-(2-hydroxypropan-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?
The IUPAC name of (1R,3R,8S,10R)-8-benzoyl-3-(2-hydroxypropan-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 11114020) is (1R,3R,8S,10R)-8-benzoyl-3-(2-hydroxypropan-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.
What is the SMILES notation for (1R,3R,8S,10R)-8-benzoyl-3-(2-hydroxypropan-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?
The canonical SMILES for (1R,3R,8S,10R)-8-benzoyl-3-(2-hydroxypropan-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 is CC(C)=CCC1=C2O[C@@H](C(C)(C)O)C[C@]23C[C@@H](CC=C(C)C)C(C)(C)[C@](C(=O)c2ccccc2)(C1=O)C3=O.
What is the InChIKey of (1R,3R,8S,10R)-8-benzoyl-3-(2-hydroxypropan-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?
The InChIKey is HDUWARMIHZANDI-PJOSOZFHSA-N. The full InChI is InChI=1S/C33H42O5/c1-20(2)14-16-23-18-32-19-25(31(7,8)37)38-28(32)24(17-15-21(3)4)27(35)33(29(32)36,30(23,5)6)26(34)22-12-10-9-11-13-22/h9-15,23,25,37H,16-19H2,1-8H3/t23-,25-,32-,33-/m1/s1.
What are the key properties of (1R,3R,8S,10R)-8-benzoyl-3-(2-hydroxypropan-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?
(1R,3R,8S,10R)-8-benzoyl-3-(2-hydroxypropan-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 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,3R,8S,10R)-8-benzoyl-3-(2-hydroxypropan-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 is sourced from PubChem (CID 11114020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).