7,7-bis(4-hydroxyphenyl)-6-oxatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaen-5-one

C26H16O4 — CID 100979433

IUPAC7,7-bis(4-hydroxyphenyl)-6-oxatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaen-5-one
SMILESO=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc3c4c(ccc1c24)C=C3
InChIInChI=1S/C26H16O4/c27-19-9-5-17(6-10-19)26(18-7-11-20(28)12-8-18)22-14-4-16-2-1-15-3-13-21(25(29)30-26)24(22)23(15)16/h1-14,27-28H
InChIKeyHAPKRXMVUFFERK-UHFFFAOYSA-N
MW392.41 g/mol
LogP5.20
Rot. Bonds2

About 7,7-bis(4-hydroxyphenyl)-6-oxatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaen-5-one

7,7-bis(4-hydroxyphenyl)-6-oxatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaen-5-one (PubChem CID 100979433) has the molecular formula C26H16O4 and a molecular weight of 392.41 g/mol. Its IUPAC name is 7,7-bis(4-hydroxyphenyl)-6-oxatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaen-5-one.

Molecular Properties

Compound Name7,7-bis(4-hydroxyphenyl)-6-oxatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaen-5-one
PubChem CID100979433
Molecular FormulaC26H16O4
Molecular Weight392.41 g/mol
Exact Mass392.10
IUPAC Name7,7-bis(4-hydroxyphenyl)-6-oxatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaen-5-one
SMILESO=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc3c4c(ccc1c24)C=C3
InChIInChI=1S/C26H16O4/c27-19-9-5-17(6-10-19)26(18-7-11-20(28)12-8-18)22-14-4-16-2-1-15-3-13-21(25(29)30-26)24(22)23(15)16/h1-14,27-28H
InChIKeyHAPKRXMVUFFERK-UHFFFAOYSA-N
XLogP5.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.41
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,7-bis(4-hydroxyphenyl)-6-oxatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaen-5-one?
The IUPAC name of 7,7-bis(4-hydroxyphenyl)-6-oxatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaen-5-one (CID 100979433) is 7,7-bis(4-hydroxyphenyl)-6-oxatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaen-5-one.
What is the SMILES notation for 7,7-bis(4-hydroxyphenyl)-6-oxatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaen-5-one?
The canonical SMILES for 7,7-bis(4-hydroxyphenyl)-6-oxatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaen-5-one is O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc3c4c(ccc1c24)C=C3.
What is the InChIKey of 7,7-bis(4-hydroxyphenyl)-6-oxatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaen-5-one?
The InChIKey is HAPKRXMVUFFERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16O4/c27-19-9-5-17(6-10-19)26(18-7-11-20(28)12-8-18)22-14-4-16-2-1-15-3-13-21(25(29)30-26)24(22)23(15)16/h1-14,27-28H.
What are the key properties of 7,7-bis(4-hydroxyphenyl)-6-oxatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaen-5-one?
7,7-bis(4-hydroxyphenyl)-6-oxatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaen-5-one has a molecular weight of 392.41 g/mol, XLogP of 5.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-bis(4-hydroxyphenyl)-6-oxatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaen-5-one is sourced from PubChem (CID 100979433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).