16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione

C22H10O3 — CID 11759069

IUPAC16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
SMILESO=C1OC(=O)c2ccc3c4cccc5cccc(c6ccc1c2c63)c54
InChIInChI=1S/C22H10O3/c23-21-16-9-7-14-12-5-1-3-11-4-2-6-13(18(11)12)15-8-10-17(22(24)25-21)20(16)19(14)15/h1-10H
InChIKeySXMCIQXYGMZFMH-UHFFFAOYSA-N
MW322.32 g/mol
LogP5.05
Rot. Bonds

About 16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione

16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione (PubChem CID 11759069) has the molecular formula C22H10O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione.

Molecular Properties

Compound Name16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
PubChem CID11759069
Molecular FormulaC22H10O3
Molecular Weight322.32 g/mol
Exact Mass322.06
IUPAC Name16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
SMILESO=C1OC(=O)c2ccc3c4cccc5cccc(c6ccc1c2c63)c54
InChIInChI=1S/C22H10O3/c23-21-16-9-7-14-12-5-1-3-11-4-2-6-13(18(11)12)15-8-10-17(22(24)25-21)20(16)19(14)15/h1-10H
InChIKeySXMCIQXYGMZFMH-UHFFFAOYSA-N
XLogP5.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.32
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?
The IUPAC name of 16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione (CID 11759069) is 16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione.
What is the SMILES notation for 16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?
The canonical SMILES for 16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione is O=C1OC(=O)c2ccc3c4cccc5cccc(c6ccc1c2c63)c54.
What is the InChIKey of 16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?
The InChIKey is SXMCIQXYGMZFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10O3/c23-21-16-9-7-14-12-5-1-3-11-4-2-6-13(18(11)12)15-8-10-17(22(24)25-21)20(16)19(14)15/h1-10H.
What are the key properties of 16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione?
16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione has a molecular weight of 322.32 g/mol, XLogP of 5.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione is sourced from PubChem (CID 11759069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).