2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(13-hydroxytridecyl)-7-methoxychromen-4-one

C29H38O8 — CID 68830960

IUPAC2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(13-hydroxytridecyl)-7-methoxychromen-4-one
SMILESCOc1cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c(O)c1CCCCCCCCCCCCCO
InChIInChI=1S/C29H38O8/c1-36-23-18-24-25(27(34)28(35)29(37-24)19-14-15-21(31)22(32)17-19)26(33)20(23)13-11-9-7-5-3-2-4-6-8-10-12-16-30/h14-15,17-18,30-33,35H,2-13,16H2,1H3
InChIKeyKZUOQHJKNWNTMH-UHFFFAOYSA-N
MW514.62 g/mol
LogP6.12
Rot. Bonds15

About 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(13-hydroxytridecyl)-7-methoxychromen-4-one

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(13-hydroxytridecyl)-7-methoxychromen-4-one (PubChem CID 68830960) has the molecular formula C29H38O8 and a molecular weight of 514.62 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(13-hydroxytridecyl)-7-methoxychromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(13-hydroxytridecyl)-7-methoxychromen-4-one
PubChem CID68830960
Molecular FormulaC29H38O8
Molecular Weight514.62 g/mol
Exact Mass514.26
IUPAC Name2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(13-hydroxytridecyl)-7-methoxychromen-4-one
SMILESCOc1cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c(O)c1CCCCCCCCCCCCCO
InChIInChI=1S/C29H38O8/c1-36-23-18-24-25(27(34)28(35)29(37-24)19-14-15-21(31)22(32)17-19)26(33)20(23)13-11-9-7-5-3-2-4-6-8-10-12-16-30/h14-15,17-18,30-33,35H,2-13,16H2,1H3
InChIKeyKZUOQHJKNWNTMH-UHFFFAOYSA-N
XLogP6.12
TPSA140.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 56.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one
CID 5317287
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 122213617
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-methylchromen-4-one
CID 46913430
3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-iodo-6-methoxychromen-4-one
CID 167110086
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;ethoxyethane
CID 89445279
actinium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 20670067
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;neodymium
CID 175525833
cobalt;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 174557156
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;tris(2,3,5,6-tetramethylpyrazine)
CID 139048285
3,5,6-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
CID 141478271
sodium;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;chloride
CID 175300152
bis(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one);manganese(2+);dihydrate
CID 53494945

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(13-hydroxytridecyl)-7-methoxychromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(13-hydroxytridecyl)-7-methoxychromen-4-one (CID 68830960) is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(13-hydroxytridecyl)-7-methoxychromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(13-hydroxytridecyl)-7-methoxychromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(13-hydroxytridecyl)-7-methoxychromen-4-one is COc1cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c(O)c1CCCCCCCCCCCCCO.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(13-hydroxytridecyl)-7-methoxychromen-4-one?
The InChIKey is KZUOQHJKNWNTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O8/c1-36-23-18-24-25(27(34)28(35)29(37-24)19-14-15-21(31)22(32)17-19)26(33)20(23)13-11-9-7-5-3-2-4-6-8-10-12-16-30/h14-15,17-18,30-33,35H,2-13,16H2,1H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(13-hydroxytridecyl)-7-methoxychromen-4-one?
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(13-hydroxytridecyl)-7-methoxychromen-4-one has a molecular weight of 514.62 g/mol, XLogP of 6.12, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(13-hydroxytridecyl)-7-methoxychromen-4-one is sourced from PubChem (CID 68830960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).