dimethyl hexacyclo[9.3.2.25,8.02,14.03,10.04,9]octadeca-6,12,15,17-tetraene-6,7-dicarboxylate

C22H22O4 — CID 3471455

IUPACdimethyl hexacyclo[9.3.2.25,8.02,14.03,10.04,9]octadeca-6,12,15,17-tetraene-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C=CC1C1C3C4C=CC5C(C=C4)C5C3C21
InChIInChI=1S/C22H22O4/c1-25-21(23)18-12-7-8-13(19(18)22(24)26-2)17-16(12)14-9-3-5-10-11(6-4-9)15(10)20(14)17/h3-17,20H,1-2H3
InChIKeyXQNVACDZHJISQC-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.54
Rot. Bonds2

About dimethyl hexacyclo[9.3.2.25,8.02,14.03,10.04,9]octadeca-6,12,15,17-tetraene-6,7-dicarboxylate

dimethyl hexacyclo[9.3.2.25,8.02,14.03,10.04,9]octadeca-6,12,15,17-tetraene-6,7-dicarboxylate (PubChem CID 3471455) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is dimethyl hexacyclo[9.3.2.25,8.02,14.03,10.04,9]octadeca-6,12,15,17-tetraene-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl hexacyclo[9.3.2.25,8.02,14.03,10.04,9]octadeca-6,12,15,17-tetraene-6,7-dicarboxylate
PubChem CID3471455
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Namedimethyl hexacyclo[9.3.2.25,8.02,14.03,10.04,9]octadeca-6,12,15,17-tetraene-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C=CC1C1C3C4C=CC5C(C=C4)C5C3C21
InChIInChI=1S/C22H22O4/c1-25-21(23)18-12-7-8-13(19(18)22(24)26-2)17-16(12)14-9-3-5-10-11(6-4-9)15(10)20(14)17/h3-17,20H,1-2H3
InChIKeyXQNVACDZHJISQC-UHFFFAOYSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl hexacyclo[9.3.2.25,8.02,14.03,10.04,9]octadeca-6,12,15,17-tetraene-6,7-dicarboxylate?
The IUPAC name of dimethyl hexacyclo[9.3.2.25,8.02,14.03,10.04,9]octadeca-6,12,15,17-tetraene-6,7-dicarboxylate (CID 3471455) is dimethyl hexacyclo[9.3.2.25,8.02,14.03,10.04,9]octadeca-6,12,15,17-tetraene-6,7-dicarboxylate.
What is the SMILES notation for dimethyl hexacyclo[9.3.2.25,8.02,14.03,10.04,9]octadeca-6,12,15,17-tetraene-6,7-dicarboxylate?
The canonical SMILES for dimethyl hexacyclo[9.3.2.25,8.02,14.03,10.04,9]octadeca-6,12,15,17-tetraene-6,7-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2C=CC1C1C3C4C=CC5C(C=C4)C5C3C21.
What is the InChIKey of dimethyl hexacyclo[9.3.2.25,8.02,14.03,10.04,9]octadeca-6,12,15,17-tetraene-6,7-dicarboxylate?
The InChIKey is XQNVACDZHJISQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-25-21(23)18-12-7-8-13(19(18)22(24)26-2)17-16(12)14-9-3-5-10-11(6-4-9)15(10)20(14)17/h3-17,20H,1-2H3.
What are the key properties of dimethyl hexacyclo[9.3.2.25,8.02,14.03,10.04,9]octadeca-6,12,15,17-tetraene-6,7-dicarboxylate?
dimethyl hexacyclo[9.3.2.25,8.02,14.03,10.04,9]octadeca-6,12,15,17-tetraene-6,7-dicarboxylate has a molecular weight of 350.41 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl hexacyclo[9.3.2.25,8.02,14.03,10.04,9]octadeca-6,12,15,17-tetraene-6,7-dicarboxylate is sourced from PubChem (CID 3471455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).