20-hydroxy-18-methyl-12-(4-methylphenyl)-2,15-dioxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14(19),17,20-octaene-10,16-dione

C27H18O5 — CID 164576357

IUPAC20-hydroxy-18-methyl-12-(4-methylphenyl)-2,15-dioxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14(19),17,20-octaene-10,16-dione
SMILESCc1ccc(C2C3=C(Oc4cc(O)c5c(C)cc(=O)oc5c42)c2ccccc2C3=O)cc1
InChIInChI=1S/C27H18O5/c1-13-7-9-15(10-8-13)22-23-19(12-18(28)21-14(2)11-20(29)32-27(21)23)31-26-17-6-4-3-5-16(17)25(30)24(22)26/h3-12,22,28H,1-2H3
InChIKeySJRMJGDMRMKAKJ-UHFFFAOYSA-N
MW422.44 g/mol
LogP5.25
Rot. Bonds1

About 20-hydroxy-18-methyl-12-(4-methylphenyl)-2,15-dioxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14(19),17,20-octaene-10,16-dione

20-hydroxy-18-methyl-12-(4-methylphenyl)-2,15-dioxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14(19),17,20-octaene-10,16-dione (PubChem CID 164576357) has the molecular formula C27H18O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 20-hydroxy-18-methyl-12-(4-methylphenyl)-2,15-dioxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14(19),17,20-octaene-10,16-dione.

Molecular Properties

Compound Name20-hydroxy-18-methyl-12-(4-methylphenyl)-2,15-dioxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14(19),17,20-octaene-10,16-dione
PubChem CID164576357
Molecular FormulaC27H18O5
Molecular Weight422.44 g/mol
Exact Mass422.12
IUPAC Name20-hydroxy-18-methyl-12-(4-methylphenyl)-2,15-dioxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14(19),17,20-octaene-10,16-dione
SMILESCc1ccc(C2C3=C(Oc4cc(O)c5c(C)cc(=O)oc5c42)c2ccccc2C3=O)cc1
InChIInChI=1S/C27H18O5/c1-13-7-9-15(10-8-13)22-23-19(12-18(28)21-14(2)11-20(29)32-27(21)23)31-26-17-6-4-3-5-16(17)25(30)24(22)26/h3-12,22,28H,1-2H3
InChIKeySJRMJGDMRMKAKJ-UHFFFAOYSA-N
XLogP5.25
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 20-hydroxy-18-methyl-12-(4-methylphenyl)-2,15-dioxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14(19),17,20-octaene-10,16-dione with MolForge

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Related Compounds

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CID 122374845
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Frequently Asked Questions

What is the IUPAC name of 20-hydroxy-18-methyl-12-(4-methylphenyl)-2,15-dioxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14(19),17,20-octaene-10,16-dione?
The IUPAC name of 20-hydroxy-18-methyl-12-(4-methylphenyl)-2,15-dioxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14(19),17,20-octaene-10,16-dione (CID 164576357) is 20-hydroxy-18-methyl-12-(4-methylphenyl)-2,15-dioxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14(19),17,20-octaene-10,16-dione.
What is the SMILES notation for 20-hydroxy-18-methyl-12-(4-methylphenyl)-2,15-dioxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14(19),17,20-octaene-10,16-dione?
The canonical SMILES for 20-hydroxy-18-methyl-12-(4-methylphenyl)-2,15-dioxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14(19),17,20-octaene-10,16-dione is Cc1ccc(C2C3=C(Oc4cc(O)c5c(C)cc(=O)oc5c42)c2ccccc2C3=O)cc1.
What is the InChIKey of 20-hydroxy-18-methyl-12-(4-methylphenyl)-2,15-dioxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14(19),17,20-octaene-10,16-dione?
The InChIKey is SJRMJGDMRMKAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O5/c1-13-7-9-15(10-8-13)22-23-19(12-18(28)21-14(2)11-20(29)32-27(21)23)31-26-17-6-4-3-5-16(17)25(30)24(22)26/h3-12,22,28H,1-2H3.
What are the key properties of 20-hydroxy-18-methyl-12-(4-methylphenyl)-2,15-dioxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14(19),17,20-octaene-10,16-dione?
20-hydroxy-18-methyl-12-(4-methylphenyl)-2,15-dioxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14(19),17,20-octaene-10,16-dione has a molecular weight of 422.44 g/mol, XLogP of 5.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-hydroxy-18-methyl-12-(4-methylphenyl)-2,15-dioxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14(19),17,20-octaene-10,16-dione is sourced from PubChem (CID 164576357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).