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

C22H20O8 — CID 99986371

IUPAC(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpropyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESCC(C)C[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21
InChIInChI=1S/C22H20O8/c1-9(2)5-11-7-16(26)29-15-8-14(25)18-19(27)20(28)21(30-22(18)17(11)15)10-3-4-12(23)13(24)6-10/h3-4,6,8-9,11,23-25,28H,5,7H2,1-2H3/t11-/m1/s1
InChIKeyPPBDTMYBEGSWSJ-LLVKDONJSA-N
MW412.39 g/mol
LogP3.72
Rot. Bonds3

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

(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpropyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 99986371) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpropyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

Compound Name(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpropyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
PubChem CID99986371
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpropyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESCC(C)C[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21
InChIInChI=1S/C22H20O8/c1-9(2)5-11-7-16(26)29-15-8-14(25)18-19(27)20(28)21(30-22(18)17(11)15)10-3-4-12(23)13(24)6-10/h3-4,6,8-9,11,23-25,28H,5,7H2,1-2H3/t11-/m1/s1
InChIKeyPPBDTMYBEGSWSJ-LLVKDONJSA-N
XLogP3.72
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpropyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The IUPAC name of (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpropyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 99986371) is (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpropyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.
What is the SMILES notation for (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpropyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The canonical SMILES for (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpropyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is CC(C)C[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21.
What is the InChIKey of (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpropyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The InChIKey is PPBDTMYBEGSWSJ-LLVKDONJSA-N. The full InChI is InChI=1S/C22H20O8/c1-9(2)5-11-7-16(26)29-15-8-14(25)18-19(27)20(28)21(30-22(18)17(11)15)10-3-4-12(23)13(24)6-10/h3-4,6,8-9,11,23-25,28H,5,7H2,1-2H3/t11-/m1/s1.
What are the key properties of (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpropyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpropyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 412.39 g/mol, XLogP of 3.72, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpropyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 99986371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).