5-[(2-methylpropan-2-yl)oxycarbonyl]-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

About 5-[(2-methylpropan-2-yl)oxycarbonyl]-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

5-[(2-methylpropan-2-yl)oxycarbonyl]-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (PubChem CID 20686357) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonyl]-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.

Molecular Properties

Compound Name	5-[(2-methylpropan-2-yl)oxycarbonyl]-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
PubChem CID	20686357
Molecular Formula	C16H20O6
Molecular Weight	308.33 g/mol
Exact Mass	308.13
IUPAC Name	5-[(2-methylpropan-2-yl)oxycarbonyl]-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILES	CC(C)(C)OC(=O)C1C2OC(C1C(=O)O)C1C3C=CC(O3)C21
InChI	InChI=1S/C16H20O6/c1-16(2,3)22-15(19)11-10(14(17)18)12-8-6-4-5-7(20-6)9(8)13(11)21-12/h4-13H,1-3H3,(H,17,18)
InChIKey	MFHDMDJWJCMAIM-UHFFFAOYSA-N
XLogP	1.00
TPSA	82.06 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	22
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.33
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?

The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (CID 20686357) is 5-[(2-methylpropan-2-yl)oxycarbonyl]-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.

What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonyl]-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?

The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonyl]-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is CC(C)(C)OC(=O)C1C2OC(C1C(=O)O)C1C3C=CC(O3)C21.

What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonyl]-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?

The InChIKey is MFHDMDJWJCMAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-16(2,3)22-15(19)11-10(14(17)18)12-8-6-4-5-7(20-6)9(8)13(11)21-12/h4-13H,1-3H3,(H,17,18).

What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonyl]-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?

5-[(2-methylpropan-2-yl)oxycarbonyl]-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-methylpropan-2-yl)oxycarbonyl]-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is sourced from PubChem (CID 20686357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).