1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-3-phenylpropane-1,3-dione

C25H22O3 — CID 6422005

IUPAC1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-3-phenylpropane-1,3-dione
SMILESO=C(CC(=O)c1c2ccc(c1O)CCc1ccc(cc1)CC2)c1ccccc1
InChIInChI=1S/C25H22O3/c26-22(19-4-2-1-3-5-19)16-23(27)24-20-12-10-17-6-8-18(9-7-17)11-13-21(15-14-20)25(24)28/h1-9,14-15,28H,10-13,16H2
InChIKeyNJSGPLNHDPNKHN-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.73
Rot. Bonds4

About 1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-3-phenylpropane-1,3-dione

1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-3-phenylpropane-1,3-dione (PubChem CID 6422005) has the molecular formula C25H22O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-3-phenylpropane-1,3-dione
PubChem CID6422005
Molecular FormulaC25H22O3
Molecular Weight370.45 g/mol
Exact Mass370.16
IUPAC Name1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-3-phenylpropane-1,3-dione
SMILESO=C(CC(=O)c1c2ccc(c1O)CCc1ccc(cc1)CC2)c1ccccc1
InChIInChI=1S/C25H22O3/c26-22(19-4-2-1-3-5-19)16-23(27)24-20-12-10-17-6-8-18(9-7-17)11-13-21(15-14-20)25(24)28/h1-9,14-15,28H,10-13,16H2
InChIKeyNJSGPLNHDPNKHN-UHFFFAOYSA-N
XLogP4.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[N-[2-[[(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-ol
CID 136799537
1,5-diphenyl-3-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pentane-1,5-dione
CID 139053997
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
silver 3-oxo-3-phenylpropanoate
CID 86633512
chromium(2+);tris(3-oxo-3-phenylpropanoate)
CID 20833080
erbium;1-phenylbutane-1,3-dione
CID 175058632
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione
CID 10354535
cobalt(2+);bis(2,4-dioxo-4-phenylbutanoate)
CID 175080767
chromium(3+);2,4-dioxo-4-phenylbutanoate
CID 172832057
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-3-phenylpropane-1,3-dione?
The IUPAC name of 1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-3-phenylpropane-1,3-dione (CID 6422005) is 1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-3-phenylpropane-1,3-dione.
What is the SMILES notation for 1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-3-phenylpropane-1,3-dione?
The canonical SMILES for 1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-3-phenylpropane-1,3-dione is O=C(CC(=O)c1c2ccc(c1O)CCc1ccc(cc1)CC2)c1ccccc1.
What is the InChIKey of 1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-3-phenylpropane-1,3-dione?
The InChIKey is NJSGPLNHDPNKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O3/c26-22(19-4-2-1-3-5-19)16-23(27)24-20-12-10-17-6-8-18(9-7-17)11-13-21(15-14-20)25(24)28/h1-9,14-15,28H,10-13,16H2.
What are the key properties of 1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-3-phenylpropane-1,3-dione?
1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-3-phenylpropane-1,3-dione has a molecular weight of 370.45 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-3-phenylpropane-1,3-dione is sourced from PubChem (CID 6422005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).