2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-propan-2-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C21H18O8 — CID 91636900

IUPAC2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-propan-2-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESCC(C)C1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21
InChIInChI=1S/C21H18O8/c1-8(2)10-6-15(25)28-14-7-13(24)17-18(26)19(27)20(29-21(17)16(10)14)9-3-4-11(22)12(23)5-9/h3-5,7-8,10,22-24,27H,6H2,1-2H3
InChIKeyJSFBMSDYISFMTG-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.33
Rot. Bonds2

About 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-propan-2-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-propan-2-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 91636900) has the molecular formula C21H18O8 and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-propan-2-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-propan-2-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
PubChem CID91636900
Molecular FormulaC21H18O8
Molecular Weight398.37 g/mol
Exact Mass398.10
IUPAC Name2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-propan-2-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESCC(C)C1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21
InChIInChI=1S/C21H18O8/c1-8(2)10-6-15(25)28-14-7-13(24)17-18(26)19(27)20(29-21(17)16(10)14)9-3-4-11(22)12(23)5-9/h3-5,7-8,10,22-24,27H,6H2,1-2H3
InChIKeyJSFBMSDYISFMTG-UHFFFAOYSA-N
XLogP3.33
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpropyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 99986371
(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-propan-2-ylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97488278
(10R)-2-(3,4-dihydroxyphenyl)-10-(3,4-dimethylphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97489165
(10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97489109
(10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97488898
2-(3,4-dihydroxyphenyl)-10-(3,5-dimethoxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 75491471
(10R)-2-(3,4-dihydroxyphenyl)-10-(3,4-dimethoxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97488033
(10S)-10-(3,4-dihydroxycyclohexa-2,4-dien-1-yl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 58307662
2-(3,4-dihydroxyphenyl)-10-(3-ethoxy-4-hydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 75491086
(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-nitrophenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97488021
(10R)-10-(3-chloro-2-fluorophenyl)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97488660
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-nitrophenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 75491305

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-propan-2-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-propan-2-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 91636900) is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-propan-2-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-propan-2-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-propan-2-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is CC(C)C1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-propan-2-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The InChIKey is JSFBMSDYISFMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O8/c1-8(2)10-6-15(25)28-14-7-13(24)17-18(26)19(27)20(29-21(17)16(10)14)9-3-4-11(22)12(23)5-9/h3-5,7-8,10,22-24,27H,6H2,1-2H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-propan-2-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-propan-2-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 398.37 g/mol, XLogP of 3.33, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-propan-2-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 91636900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).