bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate

C26H30O4 — CID 1098666

IUPACbis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
SMILESCC(C)COC(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)OCC(C)C
InChIInChI=1S/C26H30O4/c1-15(2)13-29-25(27)23-21-17-9-5-7-11-19(17)22(20-12-8-6-10-18(20)21)24(23)26(28)30-14-16(3)4/h5-12,15-16,21-24H,13-14H2,1-4H3/t21?,22?,23-,24-/m1/s1
InChIKeyRKFQXNUDFLXOKP-SNDHGLFQSA-N
MW406.52 g/mol
LogP4.91
Rot. Bonds6

About bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate

bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate (PubChem CID 1098666) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
PubChem CID1098666
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Namebis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
SMILESCC(C)COC(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)OCC(C)C
InChIInChI=1S/C26H30O4/c1-15(2)13-29-25(27)23-21-17-9-5-7-11-19(17)22(20-12-8-6-10-18(20)21)24(23)26(28)30-14-16(3)4/h5-12,15-16,21-24H,13-14H2,1-4H3/t21?,22?,23-,24-/m1/s1
InChIKeyRKFQXNUDFLXOKP-SNDHGLFQSA-N
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate (CID 1098666) is bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate is CC(C)COC(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate?
The InChIKey is RKFQXNUDFLXOKP-SNDHGLFQSA-N. The full InChI is InChI=1S/C26H30O4/c1-15(2)13-29-25(27)23-21-17-9-5-7-11-19(17)22(20-12-8-6-10-18(20)21)24(23)26(28)30-14-16(3)4/h5-12,15-16,21-24H,13-14H2,1-4H3/t21?,22?,23-,24-/m1/s1.
What are the key properties of bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate?
bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate has a molecular weight of 406.52 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate is sourced from PubChem (CID 1098666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).