5-hydroxy-2,3-bis(4-hydroxy-5-methyl-2-oxochromen-3-yl)-7-methylnaphthalene-1,4-dione

C31H20O9 — CID 135454728

IUPAC5-hydroxy-2,3-bis(4-hydroxy-5-methyl-2-oxochromen-3-yl)-7-methylnaphthalene-1,4-dione
SMILESCc1cc(O)c2c(c1)C(=O)C(c1c(O)c3c(C)cccc3oc1=O)=C(c1c(O)c3c(C)cccc3oc1=O)C2=O
InChIInChI=1S/C31H20O9/c1-12-10-15-21(16(32)11-12)29(36)23(25-28(35)20-14(3)7-5-9-18(20)40-31(25)38)22(26(15)33)24-27(34)19-13(2)6-4-8-17(19)39-30(24)37/h4-11,32,34-35H,1-3H3
InChIKeyANMHSKMVWXRFBM-UHFFFAOYSA-N
MW536.49 g/mol
LogP4.93
Rot. Bonds2

About 5-hydroxy-2,3-bis(4-hydroxy-5-methyl-2-oxochromen-3-yl)-7-methylnaphthalene-1,4-dione

5-hydroxy-2,3-bis(4-hydroxy-5-methyl-2-oxochromen-3-yl)-7-methylnaphthalene-1,4-dione (PubChem CID 135454728) has the molecular formula C31H20O9 and a molecular weight of 536.49 g/mol. Its IUPAC name is 5-hydroxy-2,3-bis(4-hydroxy-5-methyl-2-oxochromen-3-yl)-7-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name5-hydroxy-2,3-bis(4-hydroxy-5-methyl-2-oxochromen-3-yl)-7-methylnaphthalene-1,4-dione
PubChem CID135454728
Molecular FormulaC31H20O9
Molecular Weight536.49 g/mol
Exact Mass536.11
IUPAC Name5-hydroxy-2,3-bis(4-hydroxy-5-methyl-2-oxochromen-3-yl)-7-methylnaphthalene-1,4-dione
SMILESCc1cc(O)c2c(c1)C(=O)C(c1c(O)c3c(C)cccc3oc1=O)=C(c1c(O)c3c(C)cccc3oc1=O)C2=O
InChIInChI=1S/C31H20O9/c1-12-10-15-21(16(32)11-12)29(36)23(25-28(35)20-14(3)7-5-9-18(20)40-31(25)38)22(26(15)33)24-27(34)19-13(2)6-4-8-17(19)39-30(24)37/h4-11,32,34-35H,1-3H3
InChIKeyANMHSKMVWXRFBM-UHFFFAOYSA-N
XLogP4.93
TPSA155.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.49
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,3-bis(4-hydroxy-5-methyl-2-oxochromen-3-yl)-7-methylnaphthalene-1,4-dione?
The IUPAC name of 5-hydroxy-2,3-bis(4-hydroxy-5-methyl-2-oxochromen-3-yl)-7-methylnaphthalene-1,4-dione (CID 135454728) is 5-hydroxy-2,3-bis(4-hydroxy-5-methyl-2-oxochromen-3-yl)-7-methylnaphthalene-1,4-dione.
What is the SMILES notation for 5-hydroxy-2,3-bis(4-hydroxy-5-methyl-2-oxochromen-3-yl)-7-methylnaphthalene-1,4-dione?
The canonical SMILES for 5-hydroxy-2,3-bis(4-hydroxy-5-methyl-2-oxochromen-3-yl)-7-methylnaphthalene-1,4-dione is Cc1cc(O)c2c(c1)C(=O)C(c1c(O)c3c(C)cccc3oc1=O)=C(c1c(O)c3c(C)cccc3oc1=O)C2=O.
What is the InChIKey of 5-hydroxy-2,3-bis(4-hydroxy-5-methyl-2-oxochromen-3-yl)-7-methylnaphthalene-1,4-dione?
The InChIKey is ANMHSKMVWXRFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20O9/c1-12-10-15-21(16(32)11-12)29(36)23(25-28(35)20-14(3)7-5-9-18(20)40-31(25)38)22(26(15)33)24-27(34)19-13(2)6-4-8-17(19)39-30(24)37/h4-11,32,34-35H,1-3H3.
What are the key properties of 5-hydroxy-2,3-bis(4-hydroxy-5-methyl-2-oxochromen-3-yl)-7-methylnaphthalene-1,4-dione?
5-hydroxy-2,3-bis(4-hydroxy-5-methyl-2-oxochromen-3-yl)-7-methylnaphthalene-1,4-dione has a molecular weight of 536.49 g/mol, XLogP of 4.93, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,3-bis(4-hydroxy-5-methyl-2-oxochromen-3-yl)-7-methylnaphthalene-1,4-dione is sourced from PubChem (CID 135454728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).