3,4-dihydroxy-1-[4-hydroxy-5-(3-hydroxy-2,5-dimethoxyphenoxy)-2-methoxyphenyl]-2-methoxyxanthen-9-one

C29H24O11 — CID 44513408

IUPAC3,4-dihydroxy-1-[4-hydroxy-5-(3-hydroxy-2,5-dimethoxyphenoxy)-2-methoxyphenyl]-2-methoxyxanthen-9-one
SMILESCOc1cc(O)c(OC)c(Oc2cc(-c3c(OC)c(O)c(O)c4oc5ccccc5c(=O)c34)c(OC)cc2O)c1
InChIInChI=1S/C29H24O11/c1-35-13-9-17(31)27(37-3)21(10-13)39-20-11-15(19(36-2)12-16(20)30)22-23-24(32)14-7-5-6-8-18(14)40-29(23)26(34)25(33)28(22)38-4/h5-12,30-31,33-34H,1-4H3
InChIKeyWYSSKHUCUAFSDU-UHFFFAOYSA-N
MW548.50 g/mol
LogP5.26
Rot. Bonds7

About 3,4-dihydroxy-1-[4-hydroxy-5-(3-hydroxy-2,5-dimethoxyphenoxy)-2-methoxyphenyl]-2-methoxyxanthen-9-one

3,4-dihydroxy-1-[4-hydroxy-5-(3-hydroxy-2,5-dimethoxyphenoxy)-2-methoxyphenyl]-2-methoxyxanthen-9-one (PubChem CID 44513408) has the molecular formula C29H24O11 and a molecular weight of 548.50 g/mol. Its IUPAC name is 3,4-dihydroxy-1-[4-hydroxy-5-(3-hydroxy-2,5-dimethoxyphenoxy)-2-methoxyphenyl]-2-methoxyxanthen-9-one.

Molecular Properties

Compound Name3,4-dihydroxy-1-[4-hydroxy-5-(3-hydroxy-2,5-dimethoxyphenoxy)-2-methoxyphenyl]-2-methoxyxanthen-9-one
PubChem CID44513408
Molecular FormulaC29H24O11
Molecular Weight548.50 g/mol
Exact Mass548.13
IUPAC Name3,4-dihydroxy-1-[4-hydroxy-5-(3-hydroxy-2,5-dimethoxyphenoxy)-2-methoxyphenyl]-2-methoxyxanthen-9-one
SMILESCOc1cc(O)c(OC)c(Oc2cc(-c3c(OC)c(O)c(O)c4oc5ccccc5c(=O)c34)c(OC)cc2O)c1
InChIInChI=1S/C29H24O11/c1-35-13-9-17(31)27(37-3)21(10-13)39-20-11-15(19(36-2)12-16(20)30)22-23-24(32)14-7-5-6-8-18(14)40-29(23)26(34)25(33)28(22)38-4/h5-12,30-31,33-34H,1-4H3
InChIKeyWYSSKHUCUAFSDU-UHFFFAOYSA-N
XLogP5.26
TPSA157.28 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500548.50
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 3,4-dihydroxy-1-[4-hydroxy-5-(3-hydroxy-2,5-dimethoxyphenoxy)-2-methoxyphenyl]-2-methoxyxanthen-9-one?
The IUPAC name of 3,4-dihydroxy-1-[4-hydroxy-5-(3-hydroxy-2,5-dimethoxyphenoxy)-2-methoxyphenyl]-2-methoxyxanthen-9-one (CID 44513408) is 3,4-dihydroxy-1-[4-hydroxy-5-(3-hydroxy-2,5-dimethoxyphenoxy)-2-methoxyphenyl]-2-methoxyxanthen-9-one.
What is the SMILES notation for 3,4-dihydroxy-1-[4-hydroxy-5-(3-hydroxy-2,5-dimethoxyphenoxy)-2-methoxyphenyl]-2-methoxyxanthen-9-one?
The canonical SMILES for 3,4-dihydroxy-1-[4-hydroxy-5-(3-hydroxy-2,5-dimethoxyphenoxy)-2-methoxyphenyl]-2-methoxyxanthen-9-one is COc1cc(O)c(OC)c(Oc2cc(-c3c(OC)c(O)c(O)c4oc5ccccc5c(=O)c34)c(OC)cc2O)c1.
What is the InChIKey of 3,4-dihydroxy-1-[4-hydroxy-5-(3-hydroxy-2,5-dimethoxyphenoxy)-2-methoxyphenyl]-2-methoxyxanthen-9-one?
The InChIKey is WYSSKHUCUAFSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O11/c1-35-13-9-17(31)27(37-3)21(10-13)39-20-11-15(19(36-2)12-16(20)30)22-23-24(32)14-7-5-6-8-18(14)40-29(23)26(34)25(33)28(22)38-4/h5-12,30-31,33-34H,1-4H3.
What are the key properties of 3,4-dihydroxy-1-[4-hydroxy-5-(3-hydroxy-2,5-dimethoxyphenoxy)-2-methoxyphenyl]-2-methoxyxanthen-9-one?
3,4-dihydroxy-1-[4-hydroxy-5-(3-hydroxy-2,5-dimethoxyphenoxy)-2-methoxyphenyl]-2-methoxyxanthen-9-one has a molecular weight of 548.50 g/mol, XLogP of 5.26, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-1-[4-hydroxy-5-(3-hydroxy-2,5-dimethoxyphenoxy)-2-methoxyphenyl]-2-methoxyxanthen-9-one is sourced from PubChem (CID 44513408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).