4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxybenzaldehyde

C18H14O8 — CID 142903601

IUPAC4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxybenzaldehyde
SMILESCOc1c(O)cc2oc(-c3ccc(C=O)c(O)c3)c(OC)c(=O)c2c1O
InChIInChI=1S/C18H14O8/c1-24-17-11(21)6-12-13(14(17)22)15(23)18(25-2)16(26-12)8-3-4-9(7-19)10(20)5-8/h3-7,20-22H,1-2H3
InChIKeyZXXXYEWMWYDPCL-UHFFFAOYSA-N
MW358.30 g/mol
LogP2.41
Rot. Bonds4

About 4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxybenzaldehyde

4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxybenzaldehyde (PubChem CID 142903601) has the molecular formula C18H14O8 and a molecular weight of 358.30 g/mol. Its IUPAC name is 4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxybenzaldehyde
PubChem CID142903601
Molecular FormulaC18H14O8
Molecular Weight358.30 g/mol
Exact Mass358.07
IUPAC Name4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxybenzaldehyde
SMILESCOc1c(O)cc2oc(-c3ccc(C=O)c(O)c3)c(OC)c(=O)c2c1O
InChIInChI=1S/C18H14O8/c1-24-17-11(21)6-12-13(14(17)22)15(23)18(25-2)16(26-12)8-3-4-9(7-19)10(20)5-8/h3-7,20-22H,1-2H3
InChIKeyZXXXYEWMWYDPCL-UHFFFAOYSA-N
XLogP2.41
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5,6,7-trihydroxy-2-(4-hydroxy-3-methylphenyl)-3-methoxychromen-4-one
CID 163023602
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-(hydroxymethyl)-3-methoxychromen-4-one
CID 58667503
5,7-dihydroxy-2-[3-(4-hydroxy-3-methylbut-2-enyl)-4-methoxyphenyl]-3,6-dimethoxychromen-4-one
CID 162906111
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one;2-(3,4-dihydroxyphenyl)-6-hydroperoxy-5,7-dihydroxy-3-methoxychromen-4-one
CID 161246973
2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-3,7-dimethoxychromen-4-one
CID 14376225
7-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,5,6-trimethoxychromen-4-one
CID 5316815
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one
CID 5317287
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
CID 5380905
[2-hydroxy-5-(3,5,7-trihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] hydrogen sulfate
CID 131835076
[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate
CID 14630675
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 5280862
[4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate
CID 124519226

Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxybenzaldehyde?
The IUPAC name of 4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxybenzaldehyde (CID 142903601) is 4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxybenzaldehyde.
What is the SMILES notation for 4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxybenzaldehyde?
The canonical SMILES for 4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxybenzaldehyde is COc1c(O)cc2oc(-c3ccc(C=O)c(O)c3)c(OC)c(=O)c2c1O.
What is the InChIKey of 4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxybenzaldehyde?
The InChIKey is ZXXXYEWMWYDPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O8/c1-24-17-11(21)6-12-13(14(17)22)15(23)18(25-2)16(26-12)8-3-4-9(7-19)10(20)5-8/h3-7,20-22H,1-2H3.
What are the key properties of 4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxybenzaldehyde?
4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxybenzaldehyde has a molecular weight of 358.30 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxybenzaldehyde is sourced from PubChem (CID 142903601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).