(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[[(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

C31H28O12 — CID 46182787

IUPAC(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[[(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)cc(O)c5c4O[C@H](c4ccc(O)c(O)c4)[C@@H](O)C5)c(O)cc(O)c3C[C@@H]2O)cc1O
InChIInChI=1S/C31H28O12/c32-18-3-1-12(5-24(18)38)28-26(40)8-16-22(36)10-20(34)14(30(16)42-28)7-15-21(35)11-23(37)17-9-27(41)29(43-31(15)17)13-2-4-19(33)25(39)6-13/h1-6,10-11,26-29,32-41H,7-9H2/t26-,27-,28+,29+/m0/s1
InChIKeyKATSZCAOGZFWJD-QUAHOIDUSA-N
MW592.55 g/mol
LogP3.00
Rot. Bonds4

About (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[[(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)-8-[[(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 46182787) has the molecular formula C31H28O12 and a molecular weight of 592.55 g/mol. Its IUPAC name is (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[[(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)-8-[[(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 CID46182787
Molecular FormulaC31H28O12
Molecular Weight592.55 g/mol
Exact Mass592.16
IUPAC Name(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[[(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)cc(O)c5c4O[C@H](c4ccc(O)c(O)c4)[C@@H](O)C5)c(O)cc(O)c3C[C@@H]2O)cc1O
InChIInChI=1S/C31H28O12/c32-18-3-1-12(5-24(18)38)28-26(40)8-16-22(36)10-20(34)14(30(16)42-28)7-15-21(35)11-23(37)17-9-27(41)29(43-31(15)17)13-2-4-19(33)25(39)6-13/h1-6,10-11,26-29,32-41H,7-9H2/t26-,27-,28+,29+/m0/s1
InChIKeyKATSZCAOGZFWJD-QUAHOIDUSA-N
XLogP3.00
TPSA220.76 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 53.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

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,3S)-2-(3,4-dihydroxyphenyl)-8-[[(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)-8-[[(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 46182787) is (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[[(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)-8-[[(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)-8-[[(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)cc(O)c5c4O[C@H](c4ccc(O)c(O)c4)[C@@H](O)C5)c(O)cc(O)c3C[C@@H]2O)cc1O.
What is the InChIKey of (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[[(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 KATSZCAOGZFWJD-QUAHOIDUSA-N. The full InChI is InChI=1S/C31H28O12/c32-18-3-1-12(5-24(18)38)28-26(40)8-16-22(36)10-20(34)14(30(16)42-28)7-15-21(35)11-23(37)17-9-27(41)29(43-31(15)17)13-2-4-19(33)25(39)6-13/h1-6,10-11,26-29,32-41H,7-9H2/t26-,27-,28+,29+/m0/s1.
What are the key properties of (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[[(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)-8-[[(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 592.55 g/mol, XLogP of 3.00, 4 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[[(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 46182787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).