19-hydroxy-13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-one

C28H18O3 — CID 71433646

IUPAC19-hydroxy-13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-one
SMILESCc1cccc(-c2c3ccc4cc(O)ccc4c3oc3c2ccc2cc(=O)ccc23)c1
InChIInChI=1S/C28H18O3/c1-16-3-2-4-19(13-16)26-24-9-5-17-14-20(29)7-11-22(17)27(24)31-28-23-12-8-21(30)15-18(23)6-10-25(26)28/h2-15,29H,1H3
InChIKeySHYSWDIJAFDQED-UHFFFAOYSA-N
MW402.45 g/mol
LogP6.93
Rot. Bonds1

About 19-hydroxy-13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-one

19-hydroxy-13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-one (PubChem CID 71433646) has the molecular formula C28H18O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 19-hydroxy-13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-one.

Molecular Properties

Compound Name19-hydroxy-13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-one
PubChem CID71433646
Molecular FormulaC28H18O3
Molecular Weight402.45 g/mol
Exact Mass402.13
IUPAC Name19-hydroxy-13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-one
SMILESCc1cccc(-c2c3ccc4cc(O)ccc4c3oc3c2ccc2cc(=O)ccc23)c1
InChIInChI=1S/C28H18O3/c1-16-3-2-4-19(13-16)26-24-9-5-17-14-20(29)7-11-22(17)27(24)31-28-23-12-8-21(30)15-18(23)6-10-25(26)28/h2-15,29H,1H3
InChIKeySHYSWDIJAFDQED-UHFFFAOYSA-N
XLogP6.93
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-hydroxy-13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-one with MolForge

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Related Compounds

7-hydroxy-3-(3-methylphenyl)isochromen-1-one
CID 118395492
(2,5-dioxopyrrolidin-1-yl) acetate;2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid
CID 172641384
9-(3-methylphenyl)-2,7-bis(4-methylphenyl)anthracene
CID 142700276
7-(3-methylphenyl)-5H-naphtho[3,2-c]isochromene-3,9-diol
CID 11739707
9-(3-methylphenyl)-2,7-diphenylanthracene
CID 142700269
3,5-dimethyl-4-(3-methylphenyl)phenol
CID 101298795
4-hydroxy-6-(3-methylphenyl)pyran-2-one
CID 54690178
4,9,14-tris(3-methylphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
CID 102106371
2,6-bis(3-methylphenyl)pyran-4-one
CID 73055523
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
7-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]benzo[a]anthracen-3-ol
CID 143552197
carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one
CID 160590313

Frequently Asked Questions

What is the IUPAC name of 19-hydroxy-13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-one?
The IUPAC name of 19-hydroxy-13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-one (CID 71433646) is 19-hydroxy-13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-one.
What is the SMILES notation for 19-hydroxy-13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-one?
The canonical SMILES for 19-hydroxy-13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-one is Cc1cccc(-c2c3ccc4cc(O)ccc4c3oc3c2ccc2cc(=O)ccc23)c1.
What is the InChIKey of 19-hydroxy-13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-one?
The InChIKey is SHYSWDIJAFDQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O3/c1-16-3-2-4-19(13-16)26-24-9-5-17-14-20(29)7-11-22(17)27(24)31-28-23-12-8-21(30)15-18(23)6-10-25(26)28/h2-15,29H,1H3.
What are the key properties of 19-hydroxy-13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-one?
19-hydroxy-13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-one has a molecular weight of 402.45 g/mol, XLogP of 6.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-hydroxy-13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-one is sourced from PubChem (CID 71433646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).