(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-f]chromen-8-one

C33H26O12 — CID 102194569

IUPAC(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-f]chromen-8-one
SMILESO=c1ccc2c3c(ccc2o1)[C@H](c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2)[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O3
InChIInChI=1S/C33H26O12/c34-18-5-1-13(9-21(18)37)30-24(40)11-17-20(36)12-23(39)28(33(17)44-30)27-16-3-7-25-15(4-8-26(41)43-25)32(16)45-31(29(27)42)14-2-6-19(35)22(38)10-14/h1-10,12,24,27,29-31,34-40,42H,11H2/t24-,27-,29-,30-,31-/m1/s1
InChIKeyRTVLJCFSGDPCQF-NVYOEXHQSA-N
MW614.56 g/mol
LogP3.69
Rot. Bonds3

About (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-f]chromen-8-one

(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-f]chromen-8-one (PubChem CID 102194569) has the molecular formula C33H26O12 and a molecular weight of 614.56 g/mol. Its IUPAC name is (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-f]chromen-8-one.

Molecular Properties

Compound Name(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-f]chromen-8-one
PubChem CID102194569
Molecular FormulaC33H26O12
Molecular Weight614.56 g/mol
Exact Mass614.14
IUPAC Name(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-f]chromen-8-one
SMILESO=c1ccc2c3c(ccc2o1)[C@H](c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2)[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O3
InChIInChI=1S/C33H26O12/c34-18-5-1-13(9-21(18)37)30-24(40)11-17-20(36)12-23(39)28(33(17)44-30)27-16-3-7-25-15(4-8-26(41)43-25)32(16)45-31(29(27)42)14-2-6-19(35)22(38)10-14/h1-10,12,24,27,29-31,34-40,42H,11H2/t24-,27-,29-,30-,31-/m1/s1
InChIKeyRTVLJCFSGDPCQF-NVYOEXHQSA-N
XLogP3.69
TPSA210.51 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.56
LogP ≤ 53.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-f]chromen-8-one?
The IUPAC name of (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-f]chromen-8-one (CID 102194569) is (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-f]chromen-8-one.
What is the SMILES notation for (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-f]chromen-8-one?
The canonical SMILES for (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-f]chromen-8-one is O=c1ccc2c3c(ccc2o1)[C@H](c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2)[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O3.
What is the InChIKey of (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-f]chromen-8-one?
The InChIKey is RTVLJCFSGDPCQF-NVYOEXHQSA-N. The full InChI is InChI=1S/C33H26O12/c34-18-5-1-13(9-21(18)37)30-24(40)11-17-20(36)12-23(39)28(33(17)44-30)27-16-3-7-25-15(4-8-26(41)43-25)32(16)45-31(29(27)42)14-2-6-19(35)22(38)10-14/h1-10,12,24,27,29-31,34-40,42H,11H2/t24-,27-,29-,30-,31-/m1/s1.
What are the key properties of (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-f]chromen-8-one?
(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-f]chromen-8-one has a molecular weight of 614.56 g/mol, XLogP of 3.69, 3 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-f]chromen-8-one is sourced from PubChem (CID 102194569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).