13-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-6,20-dimethyl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione

C31H20O8 — CID 54716867

IUPAC13-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-6,20-dimethyl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione
SMILESCc1ccc2oc(=O)c(C3c4c(c5cc(C)ccc5oc4=O)Oc4c3c(=O)oc3ccc(C)cc43)c(O)c2c1
InChIInChI=1S/C31H20O8/c1-13-4-7-19-16(10-13)26(32)23(29(33)36-19)22-24-27(17-11-14(2)5-8-20(17)37-30(24)34)39-28-18-12-15(3)6-9-21(18)38-31(35)25(22)28/h4-12,22,32H,1-3H3
InChIKeyDBCWEMCKRSQVPD-UHFFFAOYSA-N
MW520.49 g/mol
LogP5.92
Rot. Bonds1

About 13-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-6,20-dimethyl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione

13-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-6,20-dimethyl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione (PubChem CID 54716867) has the molecular formula C31H20O8 and a molecular weight of 520.49 g/mol. Its IUPAC name is 13-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-6,20-dimethyl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione.

Molecular Properties

Compound Name13-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-6,20-dimethyl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione
PubChem CID54716867
Molecular FormulaC31H20O8
Molecular Weight520.49 g/mol
Exact Mass520.12
IUPAC Name13-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-6,20-dimethyl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione
SMILESCc1ccc2oc(=O)c(C3c4c(c5cc(C)ccc5oc4=O)Oc4c3c(=O)oc3ccc(C)cc43)c(O)c2c1
InChIInChI=1S/C31H20O8/c1-13-4-7-19-16(10-13)26(32)23(29(33)36-19)22-24-27(17-11-14(2)5-8-20(17)37-30(24)34)39-28-18-12-15(3)6-9-21(18)38-31(35)25(22)28/h4-12,22,32H,1-3H3
InChIKeyDBCWEMCKRSQVPD-UHFFFAOYSA-N
XLogP5.92
TPSA120.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 13-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-6,20-dimethyl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 13-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-6,20-dimethyl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione?
The IUPAC name of 13-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-6,20-dimethyl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione (CID 54716867) is 13-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-6,20-dimethyl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione.
What is the SMILES notation for 13-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-6,20-dimethyl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione?
The canonical SMILES for 13-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-6,20-dimethyl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione is Cc1ccc2oc(=O)c(C3c4c(c5cc(C)ccc5oc4=O)Oc4c3c(=O)oc3ccc(C)cc43)c(O)c2c1.
What is the InChIKey of 13-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-6,20-dimethyl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione?
The InChIKey is DBCWEMCKRSQVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20O8/c1-13-4-7-19-16(10-13)26(32)23(29(33)36-19)22-24-27(17-11-14(2)5-8-20(17)37-30(24)34)39-28-18-12-15(3)6-9-21(18)38-31(35)25(22)28/h4-12,22,32H,1-3H3.
What are the key properties of 13-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-6,20-dimethyl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione?
13-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-6,20-dimethyl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione has a molecular weight of 520.49 g/mol, XLogP of 5.92, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-6,20-dimethyl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione is sourced from PubChem (CID 54716867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).