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

C30H46O6 — CID 162905799

About 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

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 (PubChem CID 162905799) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162905799
• Molecular Formula: C30H46O6
• Molecular Weight: 502.69 g/mol
• Exact Mass: 502.33
• IUPAC Name: 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
• SMILES: CC(C)=CCC1CC23CC(C(C)(C)O)OC2=C(CCC(C)(C)O)C(=O)C(C(=O)C(C)C)(C3=O)C1(C)C
• InChI: InChI=1S/C30H46O6/c1-17(2)11-12-19-15-29-16-21(28(9,10)35)36-24(29)20(13-14-26(5,6)34)23(32)30(25(29)33,27(19,7)8)22(31)18(3)4/h11,18-19,21,34-35H,12-16H2,1-10H3
• InChIKey: LSYAVGGPOAEZFN-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.69
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)=CCC1CC23CC(C(C)(C)O)OC2=C(CCC(C)(C)O)C(=O)C(C(=O)C(C)C)(C3=O)C1(C)C.

What is the InChIKey of 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?

The InChIKey is LSYAVGGPOAEZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O6/c1-17(2)11-12-19-15-29-16-21(28(9,10)35)36-24(29)20(13-14-26(5,6)34)23(32)30(25(29)33,27(19,7)8)22(31)18(3)4/h11,18-19,21,34-35H,12-16H2,1-10H3.

What are the key properties of 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?

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 has a molecular weight of 502.69 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162905799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).