(2R)-6,8-bis[(2,3-dihydroxyphenyl)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one

C29H24O8 — CID 38360858

IUPAC(2R)-6,8-bis[(2,3-dihydroxyphenyl)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
SMILESO=C1C[C@H](c2ccccc2)Oc2c(Cc3cccc(O)c3O)c(O)c(Cc3cccc(O)c3O)c(O)c21
InChIInChI=1S/C29H24O8/c30-20-10-4-8-16(25(20)33)12-18-27(35)19(13-17-9-5-11-21(31)26(17)34)29-24(28(18)36)22(32)14-23(37-29)15-6-2-1-3-7-15/h1-11,23,30-31,33-36H,12-14H2/t23-/m1/s1
InChIKeyWNGIBTXFKBGNIR-HSZRJFAPSA-N
MW500.50 g/mol
LogP4.81
Rot. Bonds5

About (2R)-6,8-bis[(2,3-dihydroxyphenyl)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one

(2R)-6,8-bis[(2,3-dihydroxyphenyl)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one (PubChem CID 38360858) has the molecular formula C29H24O8 and a molecular weight of 500.50 g/mol. Its IUPAC name is (2R)-6,8-bis[(2,3-dihydroxyphenyl)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R)-6,8-bis[(2,3-dihydroxyphenyl)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID38360858
Molecular FormulaC29H24O8
Molecular Weight500.50 g/mol
Exact Mass500.15
IUPAC Name(2R)-6,8-bis[(2,3-dihydroxyphenyl)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
SMILESO=C1C[C@H](c2ccccc2)Oc2c(Cc3cccc(O)c3O)c(O)c(Cc3cccc(O)c3O)c(O)c21
InChIInChI=1S/C29H24O8/c30-20-10-4-8-16(25(20)33)12-18-27(35)19(13-17-9-5-11-21(31)26(17)34)29-24(28(18)36)22(32)14-23(37-29)15-6-2-1-3-7-15/h1-11,23,30-31,33-36H,12-14H2/t23-/m1/s1
InChIKeyWNGIBTXFKBGNIR-HSZRJFAPSA-N
XLogP4.81
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.50
LogP ≤ 54.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-6,8-bis[(2,3-dihydroxyphenyl)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2R)-6,8-bis[(2,3-dihydroxyphenyl)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one (CID 38360858) is (2R)-6,8-bis[(2,3-dihydroxyphenyl)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R)-6,8-bis[(2,3-dihydroxyphenyl)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R)-6,8-bis[(2,3-dihydroxyphenyl)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one is O=C1C[C@H](c2ccccc2)Oc2c(Cc3cccc(O)c3O)c(O)c(Cc3cccc(O)c3O)c(O)c21.
What is the InChIKey of (2R)-6,8-bis[(2,3-dihydroxyphenyl)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one?
The InChIKey is WNGIBTXFKBGNIR-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H24O8/c30-20-10-4-8-16(25(20)33)12-18-27(35)19(13-17-9-5-11-21(31)26(17)34)29-24(28(18)36)22(32)14-23(37-29)15-6-2-1-3-7-15/h1-11,23,30-31,33-36H,12-14H2/t23-/m1/s1.
What are the key properties of (2R)-6,8-bis[(2,3-dihydroxyphenyl)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one?
(2R)-6,8-bis[(2,3-dihydroxyphenyl)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one has a molecular weight of 500.50 g/mol, XLogP of 4.81, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6,8-bis[(2,3-dihydroxyphenyl)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 38360858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).