(2R,3S,4R)-4-(2,4-dihydroxy-3-methoxyphenyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol

C22H20O8 — CID 14463100

IUPAC(2R,3S,4R)-4-(2,4-dihydroxy-3-methoxyphenyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol
SMILESCOc1c(O)ccc([C@@H]2c3ccc(O)cc3O[C@H](c3ccc(O)c(O)c3)[C@H]2O)c1O
InChIInChI=1S/C22H20O8/c1-29-22-15(25)7-5-13(19(22)27)18-12-4-3-11(23)9-17(12)30-21(20(18)28)10-2-6-14(24)16(26)8-10/h2-9,18,20-21,23-28H,1H3/t18-,20-,21+/m0/s1
InChIKeyLJOUTPJWMNHIAA-SESVDKBCSA-N
MW412.39 g/mol
LogP2.85
Rot. Bonds3

About (2R,3S,4R)-4-(2,4-dihydroxy-3-methoxyphenyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol

(2R,3S,4R)-4-(2,4-dihydroxy-3-methoxyphenyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol (PubChem CID 14463100) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is (2R,3S,4R)-4-(2,4-dihydroxy-3-methoxyphenyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol.

Molecular Properties

Compound Name(2R,3S,4R)-4-(2,4-dihydroxy-3-methoxyphenyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol
PubChem CID14463100
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name(2R,3S,4R)-4-(2,4-dihydroxy-3-methoxyphenyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol
SMILESCOc1c(O)ccc([C@@H]2c3ccc(O)cc3O[C@H](c3ccc(O)c(O)c3)[C@H]2O)c1O
InChIInChI=1S/C22H20O8/c1-29-22-15(25)7-5-13(19(22)27)18-12-4-3-11(23)9-17(12)30-21(20(18)28)10-2-6-14(24)16(26)8-10/h2-9,18,20-21,23-28H,1H3/t18-,20-,21+/m0/s1
InChIKeyLJOUTPJWMNHIAA-SESVDKBCSA-N
XLogP2.85
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.39
LogP ≤ 52.85
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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Related Compounds

(2R,3S,4R)-4-[2-[(2R,3S)-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]-4,5-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol
CID 162973256
(2R,3S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,7-diol
CID 14540817
(2S,3S)-2-(3,4-dihydroxyphenyl)-6-[(2S,3S,4R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,7-diol
CID 14540821
(2R,3S)-6-[(2R,3S,4S)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol
CID 162972223
(2S,3S)-6-[(2R,3S,4R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol
CID 162972222
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-6-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 162990625
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2,4,6-trimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 10599886
(2S,3S)-8-[(2R,3S,4S)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol
CID 163184600
6-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
CID 14161596
10-(2,4-dihydroxyphenyl)-8-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol
CID 3485811
(2R,3S,4R)-4-(2,4-dihydroxy-6-methylphenyl)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol
CID 162952833
(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,7,8-tetrol
CID 163001838

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-(2,4-dihydroxy-3-methoxyphenyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol?
The IUPAC name of (2R,3S,4R)-4-(2,4-dihydroxy-3-methoxyphenyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol (CID 14463100) is (2R,3S,4R)-4-(2,4-dihydroxy-3-methoxyphenyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol.
What is the SMILES notation for (2R,3S,4R)-4-(2,4-dihydroxy-3-methoxyphenyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol?
The canonical SMILES for (2R,3S,4R)-4-(2,4-dihydroxy-3-methoxyphenyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol is COc1c(O)ccc([C@@H]2c3ccc(O)cc3O[C@H](c3ccc(O)c(O)c3)[C@H]2O)c1O.
What is the InChIKey of (2R,3S,4R)-4-(2,4-dihydroxy-3-methoxyphenyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol?
The InChIKey is LJOUTPJWMNHIAA-SESVDKBCSA-N. The full InChI is InChI=1S/C22H20O8/c1-29-22-15(25)7-5-13(19(22)27)18-12-4-3-11(23)9-17(12)30-21(20(18)28)10-2-6-14(24)16(26)8-10/h2-9,18,20-21,23-28H,1H3/t18-,20-,21+/m0/s1.
What are the key properties of (2R,3S,4R)-4-(2,4-dihydroxy-3-methoxyphenyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol?
(2R,3S,4R)-4-(2,4-dihydroxy-3-methoxyphenyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol has a molecular weight of 412.39 g/mol, XLogP of 2.85, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-(2,4-dihydroxy-3-methoxyphenyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol is sourced from PubChem (CID 14463100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).