(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one

C30H22O11 — CID 163017699

IUPAC(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one
SMILESO=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c1O[C@@](O)(Cc1ccc(O)cc1)C2=O
InChIInChI=1S/C30H22O11/c31-15-5-1-13(2-6-15)12-30(39)29(38)24-20(36)11-19(35)23(28(24)41-30)25-26(37)22-18(34)9-17(33)10-21(22)40-27(25)14-3-7-16(32)8-4-14/h1-11,25,27,31-36,39H,12H2/t25-,27+,30+/m1/s1
InChIKeyBJXCXTXVRPHZKR-DILYWTOHSA-N
MW558.50 g/mol
LogP3.53
Rot. Bonds4

About (2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one

(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one (PubChem CID 163017699) has the molecular formula C30H22O11 and a molecular weight of 558.50 g/mol. Its IUPAC name is (2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one
PubChem CID163017699
Molecular FormulaC30H22O11
Molecular Weight558.50 g/mol
Exact Mass558.12
IUPAC Name(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one
SMILESO=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c1O[C@@](O)(Cc1ccc(O)cc1)C2=O
InChIInChI=1S/C30H22O11/c31-15-5-1-13(2-6-15)12-30(39)29(38)24-20(36)11-19(35)23(28(24)41-30)25-26(37)22-18(34)9-17(33)10-21(22)40-27(25)14-3-7-16(32)8-4-14/h1-11,25,27,31-36,39H,12H2/t25-,27+,30+/m1/s1
InChIKeyBJXCXTXVRPHZKR-DILYWTOHSA-N
XLogP3.53
TPSA194.21 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500558.50
LogP ≤ 53.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one?
The IUPAC name of (2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one (CID 163017699) is (2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one is O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c1O[C@@](O)(Cc1ccc(O)cc1)C2=O.
What is the InChIKey of (2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one?
The InChIKey is BJXCXTXVRPHZKR-DILYWTOHSA-N. The full InChI is InChI=1S/C30H22O11/c31-15-5-1-13(2-6-15)12-30(39)29(38)24-20(36)11-19(35)23(28(24)41-30)25-26(37)22-18(34)9-17(33)10-21(22)40-27(25)14-3-7-16(32)8-4-14/h1-11,25,27,31-36,39H,12H2/t25-,27+,30+/m1/s1.
What are the key properties of (2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one?
(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one has a molecular weight of 558.50 g/mol, XLogP of 3.53, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S)-2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-3-oxo-1-benzofuran-7-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163017699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).