1,2,4-trihydroxy-9-methoxybenzo[c]chromen-6-one

C14H10O6 — CID 171936005

IUPAC1,2,4-trihydroxy-9-methoxybenzo[c]chromen-6-one
SMILESCOc1ccc2c(=O)oc3c(O)cc(O)c(O)c3c2c1
InChIInChI=1S/C14H10O6/c1-19-6-2-3-7-8(4-6)11-12(17)9(15)5-10(16)13(11)20-14(7)18/h2-5,15-17H,1H3
InChIKeyBZJOBWWMZYYWRL-UHFFFAOYSA-N
MW274.23 g/mol
LogP2.07
Rot. Bonds1

About 1,2,4-trihydroxy-9-methoxybenzo[c]chromen-6-one

1,2,4-trihydroxy-9-methoxybenzo[c]chromen-6-one (PubChem CID 171936005) has the molecular formula C14H10O6 and a molecular weight of 274.23 g/mol. Its IUPAC name is 1,2,4-trihydroxy-9-methoxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name1,2,4-trihydroxy-9-methoxybenzo[c]chromen-6-one
PubChem CID171936005
Molecular FormulaC14H10O6
Molecular Weight274.23 g/mol
Exact Mass274.05
IUPAC Name1,2,4-trihydroxy-9-methoxybenzo[c]chromen-6-one
SMILESCOc1ccc2c(=O)oc3c(O)cc(O)c(O)c3c2c1
InChIInChI=1S/C14H10O6/c1-19-6-2-3-7-8(4-6)11-12(17)9(15)5-10(16)13(11)20-14(7)18/h2-5,15-17H,1H3
InChIKeyBZJOBWWMZYYWRL-UHFFFAOYSA-N
XLogP2.07
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-hydroxy-9-methoxybenzo[c]chromen-6-one
CID 171936003
1-chloro-3-hydroxy-9-methoxybenzo[c]chromen-6-one
CID 171936004
3-hydroxy-9-methoxy-1-propan-2-ylbenzo[c]chromen-6-one
CID 171936010
7,17-dimethoxy-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-2,12-diol
CID 101286257
1,4-dihydroxy-7-methoxyxanthen-9-one
CID 15819467
methanol;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 175293628
1-hydroxy-8-methoxy-3-phenylbenzo[c]chromen-6-one
CID 57325894
copper;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 67661716
methyl 3,4,8-trimethoxy-6-oxobenzo[c]chromene-2-carboxylate
CID 631298
3-chloro-8-methoxybenzo[c]chromen-6-one
CID 164598037
9-hydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
CID 131750884
3-hydroxy-8,10-dimethoxybenzo[c]chromen-6-one
CID 169439551

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trihydroxy-9-methoxybenzo[c]chromen-6-one?
The IUPAC name of 1,2,4-trihydroxy-9-methoxybenzo[c]chromen-6-one (CID 171936005) is 1,2,4-trihydroxy-9-methoxybenzo[c]chromen-6-one.
What is the SMILES notation for 1,2,4-trihydroxy-9-methoxybenzo[c]chromen-6-one?
The canonical SMILES for 1,2,4-trihydroxy-9-methoxybenzo[c]chromen-6-one is COc1ccc2c(=O)oc3c(O)cc(O)c(O)c3c2c1.
What is the InChIKey of 1,2,4-trihydroxy-9-methoxybenzo[c]chromen-6-one?
The InChIKey is BZJOBWWMZYYWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O6/c1-19-6-2-3-7-8(4-6)11-12(17)9(15)5-10(16)13(11)20-14(7)18/h2-5,15-17H,1H3.
What are the key properties of 1,2,4-trihydroxy-9-methoxybenzo[c]chromen-6-one?
1,2,4-trihydroxy-9-methoxybenzo[c]chromen-6-one has a molecular weight of 274.23 g/mol, XLogP of 2.07, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trihydroxy-9-methoxybenzo[c]chromen-6-one is sourced from PubChem (CID 171936005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).