dimethyl (1S,8R,11R,12R)-11,12-dibenzoyltricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9,10-dicarboxylate

C30H24O6 — CID 132961918

IUPACdimethyl (1S,8R,11R,12R)-11,12-dibenzoyltricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2c3ccccc3[C@@H]1[C@@H](C(=O)c1ccccc1)[C@@H]2C(=O)c1ccccc1
InChIInChI=1S/C30H24O6/c1-35-29(33)25-21-19-15-9-10-16-20(19)22(26(25)30(34)36-2)24(28(32)18-13-7-4-8-14-18)23(21)27(31)17-11-5-3-6-12-17/h3-16,21-24H,1-2H3/t21-,22+,23-,24-/m1/s1
InChIKeyFROWKIAPVSVCGC-UEQSERJNSA-N
MW480.52 g/mol
LogP4.52
Rot. Bonds6

About dimethyl (1S,8R,11R,12R)-11,12-dibenzoyltricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9,10-dicarboxylate

dimethyl (1S,8R,11R,12R)-11,12-dibenzoyltricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9,10-dicarboxylate (PubChem CID 132961918) has the molecular formula C30H24O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is dimethyl (1S,8R,11R,12R)-11,12-dibenzoyltricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,8R,11R,12R)-11,12-dibenzoyltricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9,10-dicarboxylate
PubChem CID132961918
Molecular FormulaC30H24O6
Molecular Weight480.52 g/mol
Exact Mass480.16
IUPAC Namedimethyl (1S,8R,11R,12R)-11,12-dibenzoyltricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2c3ccccc3[C@@H]1[C@@H](C(=O)c1ccccc1)[C@@H]2C(=O)c1ccccc1
InChIInChI=1S/C30H24O6/c1-35-29(33)25-21-19-15-9-10-16-20(19)22(26(25)30(34)36-2)24(28(32)18-13-7-4-8-14-18)23(21)27(31)17-11-5-3-6-12-17/h3-16,21-24H,1-2H3/t21-,22+,23-,24-/m1/s1
InChIKeyFROWKIAPVSVCGC-UEQSERJNSA-N
XLogP4.52
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (1S,8R,11R,12R)-11,12-dibenzoyltricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9,10-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,8R,11R,12R)-11,12-dibenzoyltricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The IUPAC name of dimethyl (1S,8R,11R,12R)-11,12-dibenzoyltricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9,10-dicarboxylate (CID 132961918) is dimethyl (1S,8R,11R,12R)-11,12-dibenzoyltricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl (1S,8R,11R,12R)-11,12-dibenzoyltricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The canonical SMILES for dimethyl (1S,8R,11R,12R)-11,12-dibenzoyltricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9,10-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@H]2c3ccccc3[C@@H]1[C@@H](C(=O)c1ccccc1)[C@@H]2C(=O)c1ccccc1.
What is the InChIKey of dimethyl (1S,8R,11R,12R)-11,12-dibenzoyltricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The InChIKey is FROWKIAPVSVCGC-UEQSERJNSA-N. The full InChI is InChI=1S/C30H24O6/c1-35-29(33)25-21-19-15-9-10-16-20(19)22(26(25)30(34)36-2)24(28(32)18-13-7-4-8-14-18)23(21)27(31)17-11-5-3-6-12-17/h3-16,21-24H,1-2H3/t21-,22+,23-,24-/m1/s1.
What are the key properties of dimethyl (1S,8R,11R,12R)-11,12-dibenzoyltricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9,10-dicarboxylate?
dimethyl (1S,8R,11R,12R)-11,12-dibenzoyltricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9,10-dicarboxylate has a molecular weight of 480.52 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,8R,11R,12R)-11,12-dibenzoyltricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9,10-dicarboxylate is sourced from PubChem (CID 132961918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).