(2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol

C47H42O18 — CID 155567677

IUPAC(2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESOc1ccc([C@H]2Oc3c(Cc4c(O)c(Cc5c(O)cc(O)c6c5O[C@H](c5ccc(O)c(O)c5)[C@@H](O)C6)c5c(c4O)C[C@H](O)[C@@H](c4ccc(O)c(O)c4)O5)c(O)cc(O)c3C[C@@H]2O)cc1O
InChIInChI=1S/C47H42O18/c48-27-4-1-17(7-34(27)55)42-37(58)12-22-32(53)15-30(51)20(45(22)63-42)10-24-40(61)25(47-26(41(24)62)14-39(60)44(65-47)19-3-6-29(50)36(57)9-19)11-21-31(52)16-33(54)23-13-38(59)43(64-46(21)23)18-2-5-28(49)35(56)8-18/h1-9,15-16,37-39,42-44,48-62H,10-14H2/t37-,38-,39-,42+,43+,44+/m0/s1
InChIKeyHZOITCQQPBEAIK-HQAJLYLISA-N
MW894.83 g/mol
LogP4.45
Rot. Bonds7

About (2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol

(2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 155567677) has the molecular formula C47H42O18 and a molecular weight of 894.83 g/mol. Its IUPAC name is (2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

Compound Name(2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol
PubChem CID155567677
Molecular FormulaC47H42O18
Molecular Weight894.83 g/mol
Exact Mass894.24
IUPAC Name(2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESOc1ccc([C@H]2Oc3c(Cc4c(O)c(Cc5c(O)cc(O)c6c5O[C@H](c5ccc(O)c(O)c5)[C@@H](O)C6)c5c(c4O)C[C@H](O)[C@@H](c4ccc(O)c(O)c4)O5)c(O)cc(O)c3C[C@@H]2O)cc1O
InChIInChI=1S/C47H42O18/c48-27-4-1-17(7-34(27)55)42-37(58)12-22-32(53)15-30(51)20(45(22)63-42)10-24-40(61)25(47-26(41(24)62)14-39(60)44(65-47)19-3-6-29(50)36(57)9-19)11-21-31(52)16-33(54)23-13-38(59)43(64-46(21)23)18-2-5-28(49)35(56)8-18/h1-9,15-16,37-39,42-44,48-62H,10-14H2/t37-,38-,39-,42+,43+,44+/m0/s1
InChIKeyHZOITCQQPBEAIK-HQAJLYLISA-N
XLogP4.45
TPSA331.14 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.83
LogP ≤ 54.45
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol?
The IUPAC name of (2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol (CID 155567677) is (2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol.
What is the SMILES notation for (2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol?
The canonical SMILES for (2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol is Oc1ccc([C@H]2Oc3c(Cc4c(O)c(Cc5c(O)cc(O)c6c5O[C@H](c5ccc(O)c(O)c5)[C@@H](O)C6)c5c(c4O)C[C@H](O)[C@@H](c4ccc(O)c(O)c4)O5)c(O)cc(O)c3C[C@@H]2O)cc1O.
What is the InChIKey of (2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol?
The InChIKey is HZOITCQQPBEAIK-HQAJLYLISA-N. The full InChI is InChI=1S/C47H42O18/c48-27-4-1-17(7-34(27)55)42-37(58)12-22-32(53)15-30(51)20(45(22)63-42)10-24-40(61)25(47-26(41(24)62)14-39(60)44(65-47)19-3-6-29(50)36(57)9-19)11-21-31(52)16-33(54)23-13-38(59)43(64-46(21)23)18-2-5-28(49)35(56)8-18/h1-9,15-16,37-39,42-44,48-62H,10-14H2/t37-,38-,39-,42+,43+,44+/m0/s1.
What are the key properties of (2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol?
(2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 894.83 g/mol, XLogP of 4.45, 7 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 155567677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).