1,6-dihydroxy-5-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-3-methoxy-10-methylacridin-9-one

C29H25NO9 — CID 131751137

IUPAC1,6-dihydroxy-5-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-3-methoxy-10-methylacridin-9-one
SMILESCOc1cc(O)c2c(=O)c3ccc(O)c(OC4c5c(ccc6ccc(=O)oc56)OC(C)(C)C4O)c3n(C)c2c1
InChIInChI=1S/C29H25NO9/c1-29(2)28(35)27(22-19(39-29)9-5-13-6-10-20(33)37-25(13)22)38-26-17(31)8-7-15-23(26)30(3)16-11-14(36-4)12-18(32)21(16)24(15)34/h5-12,27-28,31-32,35H,1-4H3
InChIKeyVMABFFUJXPHEJX-UHFFFAOYSA-N
MW531.52 g/mol
LogP3.87
Rot. Bonds3

About 1,6-dihydroxy-5-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-3-methoxy-10-methylacridin-9-one

1,6-dihydroxy-5-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-3-methoxy-10-methylacridin-9-one (PubChem CID 131751137) has the molecular formula C29H25NO9 and a molecular weight of 531.52 g/mol. Its IUPAC name is 1,6-dihydroxy-5-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-3-methoxy-10-methylacridin-9-one.

Molecular Properties

Compound Name1,6-dihydroxy-5-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-3-methoxy-10-methylacridin-9-one
PubChem CID131751137
Molecular FormulaC29H25NO9
Molecular Weight531.52 g/mol
Exact Mass531.15
IUPAC Name1,6-dihydroxy-5-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-3-methoxy-10-methylacridin-9-one
SMILESCOc1cc(O)c2c(=O)c3ccc(O)c(OC4c5c(ccc6ccc(=O)oc56)OC(C)(C)C4O)c3n(C)c2c1
InChIInChI=1S/C29H25NO9/c1-29(2)28(35)27(22-19(39-29)9-5-13-6-10-20(33)37-25(13)22)38-26-17(31)8-7-15-23(26)30(3)16-11-14(36-4)12-18(32)21(16)24(15)34/h5-12,27-28,31-32,35H,1-4H3
InChIKeyVMABFFUJXPHEJX-UHFFFAOYSA-N
XLogP3.87
TPSA140.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.52
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6-dihydroxy-5-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-3-methoxy-10-methylacridin-9-one?
The IUPAC name of 1,6-dihydroxy-5-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-3-methoxy-10-methylacridin-9-one (CID 131751137) is 1,6-dihydroxy-5-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-3-methoxy-10-methylacridin-9-one.
What is the SMILES notation for 1,6-dihydroxy-5-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-3-methoxy-10-methylacridin-9-one?
The canonical SMILES for 1,6-dihydroxy-5-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-3-methoxy-10-methylacridin-9-one is COc1cc(O)c2c(=O)c3ccc(O)c(OC4c5c(ccc6ccc(=O)oc56)OC(C)(C)C4O)c3n(C)c2c1.
What is the InChIKey of 1,6-dihydroxy-5-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-3-methoxy-10-methylacridin-9-one?
The InChIKey is VMABFFUJXPHEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO9/c1-29(2)28(35)27(22-19(39-29)9-5-13-6-10-20(33)37-25(13)22)38-26-17(31)8-7-15-23(26)30(3)16-11-14(36-4)12-18(32)21(16)24(15)34/h5-12,27-28,31-32,35H,1-4H3.
What are the key properties of 1,6-dihydroxy-5-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-3-methoxy-10-methylacridin-9-one?
1,6-dihydroxy-5-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-3-methoxy-10-methylacridin-9-one has a molecular weight of 531.52 g/mol, XLogP of 3.87, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dihydroxy-5-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-3-methoxy-10-methylacridin-9-one is sourced from PubChem (CID 131751137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).