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

About 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

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 (PubChem CID 163047983) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	163047983
Molecular Formula	C31H46O5
Molecular Weight	498.70 g/mol
Exact Mass	498.33
IUPAC Name	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
SMILES	CCC(C)C(=O)C12C(=O)C(CC=C(C)C)=C3OC(C(C)(C)O)CC3(CC(CC=C(C)C)C1(C)C)C2=O
InChI	InChI=1S/C31H46O5/c1-11-20(6)24(32)31-25(33)22(15-13-19(4)5)26-30(27(31)34,17-23(36-26)29(9,10)35)16-21(28(31,7)8)14-12-18(2)3/h12-13,20-21,23,35H,11,14-17H2,1-10H3
InChIKey	GCNDCAZIZCRBTJ-UHFFFAOYSA-N
XLogP	6.30
TPSA	80.67 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.70
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC(C)C(=O)C12C(=O)C(CC=C(C)C)=C3OC(C(C)(C)O)CC3(CC(CC=C(C)C)C1(C)C)C2=O.

What is the InChIKey of 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?

The InChIKey is GCNDCAZIZCRBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O5/c1-11-20(6)24(32)31-25(33)22(15-13-19(4)5)26-30(27(31)34,17-23(36-26)29(9,10)35)16-21(28(31,7)8)14-12-18(2)3/h12-13,20-21,23,35H,11,14-17H2,1-10H3.

What are the key properties of 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?

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 has a molecular weight of 498.70 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163047983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).