22-phenyl-2,6,13,17,20-pentaoxatetracyclo[16.8.0.07,12.019,24]hexacosa-1(18),7,9,11,19(24),22,25-heptaen-21-one

C27H24O6 — CID 101390727

IUPAC22-phenyl-2,6,13,17,20-pentaoxatetracyclo[16.8.0.07,12.019,24]hexacosa-1(18),7,9,11,19(24),22,25-heptaen-21-one
SMILESO=c1oc2c3c(ccc2cc1-c1ccccc1)OCCCOc1ccccc1OCCCO3
InChIInChI=1S/C27H24O6/c28-27-21(19-8-2-1-3-9-19)18-20-12-13-24-26(25(20)33-27)32-17-7-15-30-23-11-5-4-10-22(23)29-14-6-16-31-24/h1-5,8-13,18H,6-7,14-17H2
InChIKeyBTYNJUPZFDQVFL-UHFFFAOYSA-N
MW444.48 g/mol
LogP5.47
Rot. Bonds1

About 22-phenyl-2,6,13,17,20-pentaoxatetracyclo[16.8.0.07,12.019,24]hexacosa-1(18),7,9,11,19(24),22,25-heptaen-21-one

22-phenyl-2,6,13,17,20-pentaoxatetracyclo[16.8.0.07,12.019,24]hexacosa-1(18),7,9,11,19(24),22,25-heptaen-21-one (PubChem CID 101390727) has the molecular formula C27H24O6 and a molecular weight of 444.48 g/mol. Its IUPAC name is 22-phenyl-2,6,13,17,20-pentaoxatetracyclo[16.8.0.07,12.019,24]hexacosa-1(18),7,9,11,19(24),22,25-heptaen-21-one.

Molecular Properties

Compound Name22-phenyl-2,6,13,17,20-pentaoxatetracyclo[16.8.0.07,12.019,24]hexacosa-1(18),7,9,11,19(24),22,25-heptaen-21-one
PubChem CID101390727
Molecular FormulaC27H24O6
Molecular Weight444.48 g/mol
Exact Mass444.16
IUPAC Name22-phenyl-2,6,13,17,20-pentaoxatetracyclo[16.8.0.07,12.019,24]hexacosa-1(18),7,9,11,19(24),22,25-heptaen-21-one
SMILESO=c1oc2c3c(ccc2cc1-c1ccccc1)OCCCOc1ccccc1OCCCO3
InChIInChI=1S/C27H24O6/c28-27-21(19-8-2-1-3-9-19)18-20-12-13-24-26(25(20)33-27)32-17-7-15-30-23-11-5-4-10-22(23)29-14-6-16-31-24/h1-5,8-13,18H,6-7,14-17H2
InChIKeyBTYNJUPZFDQVFL-UHFFFAOYSA-N
XLogP5.47
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 22-phenyl-2,6,13,17,20-pentaoxatetracyclo[16.8.0.07,12.019,24]hexacosa-1(18),7,9,11,19(24),22,25-heptaen-21-one with MolForge

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Related Compounds

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7-(dimethylamino)-3-phenylchromen-2-one
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Frequently Asked Questions

What is the IUPAC name of 22-phenyl-2,6,13,17,20-pentaoxatetracyclo[16.8.0.07,12.019,24]hexacosa-1(18),7,9,11,19(24),22,25-heptaen-21-one?
The IUPAC name of 22-phenyl-2,6,13,17,20-pentaoxatetracyclo[16.8.0.07,12.019,24]hexacosa-1(18),7,9,11,19(24),22,25-heptaen-21-one (CID 101390727) is 22-phenyl-2,6,13,17,20-pentaoxatetracyclo[16.8.0.07,12.019,24]hexacosa-1(18),7,9,11,19(24),22,25-heptaen-21-one.
What is the SMILES notation for 22-phenyl-2,6,13,17,20-pentaoxatetracyclo[16.8.0.07,12.019,24]hexacosa-1(18),7,9,11,19(24),22,25-heptaen-21-one?
The canonical SMILES for 22-phenyl-2,6,13,17,20-pentaoxatetracyclo[16.8.0.07,12.019,24]hexacosa-1(18),7,9,11,19(24),22,25-heptaen-21-one is O=c1oc2c3c(ccc2cc1-c1ccccc1)OCCCOc1ccccc1OCCCO3.
What is the InChIKey of 22-phenyl-2,6,13,17,20-pentaoxatetracyclo[16.8.0.07,12.019,24]hexacosa-1(18),7,9,11,19(24),22,25-heptaen-21-one?
The InChIKey is BTYNJUPZFDQVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O6/c28-27-21(19-8-2-1-3-9-19)18-20-12-13-24-26(25(20)33-27)32-17-7-15-30-23-11-5-4-10-22(23)29-14-6-16-31-24/h1-5,8-13,18H,6-7,14-17H2.
What are the key properties of 22-phenyl-2,6,13,17,20-pentaoxatetracyclo[16.8.0.07,12.019,24]hexacosa-1(18),7,9,11,19(24),22,25-heptaen-21-one?
22-phenyl-2,6,13,17,20-pentaoxatetracyclo[16.8.0.07,12.019,24]hexacosa-1(18),7,9,11,19(24),22,25-heptaen-21-one has a molecular weight of 444.48 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 22-phenyl-2,6,13,17,20-pentaoxatetracyclo[16.8.0.07,12.019,24]hexacosa-1(18),7,9,11,19(24),22,25-heptaen-21-one is sourced from PubChem (CID 101390727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).