5,11-dihydroxy-15-(4-methylphenyl)-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one

C22H14O4 — CID 134310055

IUPAC5,11-dihydroxy-15-(4-methylphenyl)-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
SMILESCc1ccc(-c2oc3cc(O)cc4c3c2-c2ccc(O)cc2C4=O)cc1
InChIInChI=1S/C22H14O4/c1-11-2-4-12(5-3-11)22-20-15-7-6-13(23)8-16(15)21(25)17-9-14(24)10-18(26-22)19(17)20/h2-10,23-24H,1H3
InChIKeyHKHBKKSDYOYRFN-UHFFFAOYSA-N
MW342.35 g/mol
LogP5.03
Rot. Bonds1

About 5,11-dihydroxy-15-(4-methylphenyl)-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one

5,11-dihydroxy-15-(4-methylphenyl)-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one (PubChem CID 134310055) has the molecular formula C22H14O4 and a molecular weight of 342.35 g/mol. Its IUPAC name is 5,11-dihydroxy-15-(4-methylphenyl)-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one.

Molecular Properties

Compound Name5,11-dihydroxy-15-(4-methylphenyl)-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
PubChem CID134310055
Molecular FormulaC22H14O4
Molecular Weight342.35 g/mol
Exact Mass342.09
IUPAC Name5,11-dihydroxy-15-(4-methylphenyl)-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one
SMILESCc1ccc(-c2oc3cc(O)cc4c3c2-c2ccc(O)cc2C4=O)cc1
InChIInChI=1S/C22H14O4/c1-11-2-4-12(5-3-11)22-20-15-7-6-13(23)8-16(15)21(25)17-9-14(24)10-18(26-22)19(17)20/h2-10,23-24H,1H3
InChIKeyHKHBKKSDYOYRFN-UHFFFAOYSA-N
XLogP5.03
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.35
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5,11-dihydroxy-15-(4-methylphenyl)-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11-dihydroxy-15-(4-methylphenyl)-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?
The IUPAC name of 5,11-dihydroxy-15-(4-methylphenyl)-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one (CID 134310055) is 5,11-dihydroxy-15-(4-methylphenyl)-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one.
What is the SMILES notation for 5,11-dihydroxy-15-(4-methylphenyl)-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?
The canonical SMILES for 5,11-dihydroxy-15-(4-methylphenyl)-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one is Cc1ccc(-c2oc3cc(O)cc4c3c2-c2ccc(O)cc2C4=O)cc1.
What is the InChIKey of 5,11-dihydroxy-15-(4-methylphenyl)-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?
The InChIKey is HKHBKKSDYOYRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O4/c1-11-2-4-12(5-3-11)22-20-15-7-6-13(23)8-16(15)21(25)17-9-14(24)10-18(26-22)19(17)20/h2-10,23-24H,1H3.
What are the key properties of 5,11-dihydroxy-15-(4-methylphenyl)-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one?
5,11-dihydroxy-15-(4-methylphenyl)-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one has a molecular weight of 342.35 g/mol, XLogP of 5.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dihydroxy-15-(4-methylphenyl)-14-oxatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one is sourced from PubChem (CID 134310055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).