(2R,3R)-3-(3,5-dihydroxyphenyl)-4,6-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydroinden-1-one

C21H16O6 — CID 56640055

IUPAC(2R,3R)-3-(3,5-dihydroxyphenyl)-4,6-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydroinden-1-one
SMILESO=C1c2cc(O)cc(O)c2[C@@H](c2cc(O)cc(O)c2)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C21H16O6/c22-12-3-1-10(2-4-12)19-18(11-5-13(23)7-14(24)6-11)20-16(21(19)27)8-15(25)9-17(20)26/h1-9,18-19,22-26H/t18-,19-/m0/s1
InChIKeyBADTYSQKXNDGFG-OALUTQOASA-N
MW364.35 g/mol
LogP3.33
Rot. Bonds2

About (2R,3R)-3-(3,5-dihydroxyphenyl)-4,6-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydroinden-1-one

(2R,3R)-3-(3,5-dihydroxyphenyl)-4,6-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydroinden-1-one (PubChem CID 56640055) has the molecular formula C21H16O6 and a molecular weight of 364.35 g/mol. Its IUPAC name is (2R,3R)-3-(3,5-dihydroxyphenyl)-4,6-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2R,3R)-3-(3,5-dihydroxyphenyl)-4,6-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydroinden-1-one
PubChem CID56640055
Molecular FormulaC21H16O6
Molecular Weight364.35 g/mol
Exact Mass364.09
IUPAC Name(2R,3R)-3-(3,5-dihydroxyphenyl)-4,6-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydroinden-1-one
SMILESO=C1c2cc(O)cc(O)c2[C@@H](c2cc(O)cc(O)c2)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C21H16O6/c22-12-3-1-10(2-4-12)19-18(11-5-13(23)7-14(24)6-11)20-16(21(19)27)8-15(25)9-17(20)26/h1-9,18-19,22-26H/t18-,19-/m0/s1
InChIKeyBADTYSQKXNDGFG-OALUTQOASA-N
XLogP3.33
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 53.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(3,5-dihydroxyphenyl)-4,6-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydroinden-1-one?
The IUPAC name of (2R,3R)-3-(3,5-dihydroxyphenyl)-4,6-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydroinden-1-one (CID 56640055) is (2R,3R)-3-(3,5-dihydroxyphenyl)-4,6-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for (2R,3R)-3-(3,5-dihydroxyphenyl)-4,6-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydroinden-1-one?
The canonical SMILES for (2R,3R)-3-(3,5-dihydroxyphenyl)-4,6-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydroinden-1-one is O=C1c2cc(O)cc(O)c2[C@@H](c2cc(O)cc(O)c2)[C@@H]1c1ccc(O)cc1.
What is the InChIKey of (2R,3R)-3-(3,5-dihydroxyphenyl)-4,6-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydroinden-1-one?
The InChIKey is BADTYSQKXNDGFG-OALUTQOASA-N. The full InChI is InChI=1S/C21H16O6/c22-12-3-1-10(2-4-12)19-18(11-5-13(23)7-14(24)6-11)20-16(21(19)27)8-15(25)9-17(20)26/h1-9,18-19,22-26H/t18-,19-/m0/s1.
What are the key properties of (2R,3R)-3-(3,5-dihydroxyphenyl)-4,6-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydroinden-1-one?
(2R,3R)-3-(3,5-dihydroxyphenyl)-4,6-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydroinden-1-one has a molecular weight of 364.35 g/mol, XLogP of 3.33, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(3,5-dihydroxyphenyl)-4,6-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 56640055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).