dimethyl 6,9,17,24,27-pentaoxohexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3,5(10),7,11,16(25),18,20,22-octaene-1,14-dicarboxylate

C31H22O9 — CID 15701023

IUPACdimethyl 6,9,17,24,27-pentaoxohexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3,5(10),7,11,16(25),18,20,22-octaene-1,14-dicarboxylate
SMILESCOC(=O)C12CC3=C(CC(C(=O)OC)(Cc4cc5c(cc4C1)C(=O)C=CC5=O)C2=O)C(=O)c1ccccc1C3=O
InChIInChI=1S/C31H22O9/c1-39-28(37)30-11-15-9-19-20(24(33)8-7-23(19)32)10-16(15)12-31(27(30)36,29(38)40-2)14-22-21(13-30)25(34)17-5-3-4-6-18(17)26(22)35/h3-10H,11-14H2,1-2H3
InChIKeyKRIYNYXDVJUXEF-UHFFFAOYSA-N
MW538.51 g/mol
LogP2.78
Rot. Bonds2

About dimethyl 6,9,17,24,27-pentaoxohexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3,5(10),7,11,16(25),18,20,22-octaene-1,14-dicarboxylate

dimethyl 6,9,17,24,27-pentaoxohexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3,5(10),7,11,16(25),18,20,22-octaene-1,14-dicarboxylate (PubChem CID 15701023) has the molecular formula C31H22O9 and a molecular weight of 538.51 g/mol. Its IUPAC name is dimethyl 6,9,17,24,27-pentaoxohexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3,5(10),7,11,16(25),18,20,22-octaene-1,14-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6,9,17,24,27-pentaoxohexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3,5(10),7,11,16(25),18,20,22-octaene-1,14-dicarboxylate
PubChem CID15701023
Molecular FormulaC31H22O9
Molecular Weight538.51 g/mol
Exact Mass538.13
IUPAC Namedimethyl 6,9,17,24,27-pentaoxohexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3,5(10),7,11,16(25),18,20,22-octaene-1,14-dicarboxylate
SMILESCOC(=O)C12CC3=C(CC(C(=O)OC)(Cc4cc5c(cc4C1)C(=O)C=CC5=O)C2=O)C(=O)c1ccccc1C3=O
InChIInChI=1S/C31H22O9/c1-39-28(37)30-11-15-9-19-20(24(33)8-7-23(19)32)10-16(15)12-31(27(30)36,29(38)40-2)14-22-21(13-30)25(34)17-5-3-4-6-18(17)26(22)35/h3-10H,11-14H2,1-2H3
InChIKeyKRIYNYXDVJUXEF-UHFFFAOYSA-N
XLogP2.78
TPSA137.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 6,9,17,24,27-pentaoxohexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3,5(10),7,11,16(25),18,20,22-octaene-1,14-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6,9,17,24,27-pentaoxohexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3,5(10),7,11,16(25),18,20,22-octaene-1,14-dicarboxylate?
The IUPAC name of dimethyl 6,9,17,24,27-pentaoxohexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3,5(10),7,11,16(25),18,20,22-octaene-1,14-dicarboxylate (CID 15701023) is dimethyl 6,9,17,24,27-pentaoxohexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3,5(10),7,11,16(25),18,20,22-octaene-1,14-dicarboxylate.
What is the SMILES notation for dimethyl 6,9,17,24,27-pentaoxohexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3,5(10),7,11,16(25),18,20,22-octaene-1,14-dicarboxylate?
The canonical SMILES for dimethyl 6,9,17,24,27-pentaoxohexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3,5(10),7,11,16(25),18,20,22-octaene-1,14-dicarboxylate is COC(=O)C12CC3=C(CC(C(=O)OC)(Cc4cc5c(cc4C1)C(=O)C=CC5=O)C2=O)C(=O)c1ccccc1C3=O.
What is the InChIKey of dimethyl 6,9,17,24,27-pentaoxohexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3,5(10),7,11,16(25),18,20,22-octaene-1,14-dicarboxylate?
The InChIKey is KRIYNYXDVJUXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22O9/c1-39-28(37)30-11-15-9-19-20(24(33)8-7-23(19)32)10-16(15)12-31(27(30)36,29(38)40-2)14-22-21(13-30)25(34)17-5-3-4-6-18(17)26(22)35/h3-10H,11-14H2,1-2H3.
What are the key properties of dimethyl 6,9,17,24,27-pentaoxohexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3,5(10),7,11,16(25),18,20,22-octaene-1,14-dicarboxylate?
dimethyl 6,9,17,24,27-pentaoxohexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3,5(10),7,11,16(25),18,20,22-octaene-1,14-dicarboxylate has a molecular weight of 538.51 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6,9,17,24,27-pentaoxohexacyclo[12.12.1.03,12.05,10.016,25.018,23]heptacosa-3,5(10),7,11,16(25),18,20,22-octaene-1,14-dicarboxylate is sourced from PubChem (CID 15701023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).