(2R,3R,4S,5S)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]oxane-3,4,5-triol

C21H22O11 — CID 163151476

IUPAC(2R,3R,4S,5S)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]oxane-3,4,5-triol
SMILESCOc1cc(C2=C(O[C@H]3OC[C@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=CC3O2)cc(O)c1O
InChIInChI=1S/C21H22O11/c1-29-15-3-8(2-12(24)17(15)26)20-16(32-21-19(28)18(27)13(25)7-30-21)6-10-11(23)4-9(22)5-14(10)31-20/h2-6,13-14,18-19,21-28H,7H2,1H3/t13-,14?,18-,19+,21+/m0/s1
InChIKeyNMHKKSCNKSRNNG-GRKDNERTSA-N
MW450.40 g/mol
LogP0.45
Rot. Bonds4

About (2R,3R,4S,5S)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]oxane-3,4,5-triol

(2R,3R,4S,5S)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]oxane-3,4,5-triol (PubChem CID 163151476) has the molecular formula C21H22O11 and a molecular weight of 450.40 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]oxane-3,4,5-triol
PubChem CID163151476
Molecular FormulaC21H22O11
Molecular Weight450.40 g/mol
Exact Mass450.12
IUPAC Name(2R,3R,4S,5S)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]oxane-3,4,5-triol
SMILESCOc1cc(C2=C(O[C@H]3OC[C@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=CC3O2)cc(O)c1O
InChIInChI=1S/C21H22O11/c1-29-15-3-8(2-12(24)17(15)26)20-16(32-21-19(28)18(27)13(25)7-30-21)6-10-11(23)4-9(22)5-14(10)31-20/h2-6,13-14,18-19,21-28H,7H2,1H3/t13-,14?,18-,19+,21+/m0/s1
InChIKeyNMHKKSCNKSRNNG-GRKDNERTSA-N
XLogP0.45
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500450.40
LogP ≤ 50.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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,3R,4S,5R)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 163166742
[6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 163166740
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromene-5,7-diol
CID 163161456
(2S,3R,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol
CID 163157387
[6-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 163175910
2-(hydroxymethyl)-6-[[7-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-8aH-chromen-5-yl]oxy]oxane-3,4,5-triol
CID 147132317
[6-[[6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 163124579
2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 163143165
(2S,3R,4S,5S,6R)-2-[[7-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8aH-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163137704
(3S,4R,5R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol
CID 101072176
2-[2-[[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8aH-chromen-1-ium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 163150747
[(2R,3R,4S,5R,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 163134185

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]oxane-3,4,5-triol (CID 163151476) is (2R,3R,4S,5S)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]oxane-3,4,5-triol is COc1cc(C2=C(O[C@H]3OC[C@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=CC3O2)cc(O)c1O.
What is the InChIKey of (2R,3R,4S,5S)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]oxane-3,4,5-triol?
The InChIKey is NMHKKSCNKSRNNG-GRKDNERTSA-N. The full InChI is InChI=1S/C21H22O11/c1-29-15-3-8(2-12(24)17(15)26)20-16(32-21-19(28)18(27)13(25)7-30-21)6-10-11(23)4-9(22)5-14(10)31-20/h2-6,13-14,18-19,21-28H,7H2,1H3/t13-,14?,18-,19+,21+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]oxane-3,4,5-triol?
(2R,3R,4S,5S)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]oxane-3,4,5-triol has a molecular weight of 450.40 g/mol, XLogP of 0.45, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8aH-chromen-3-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 163151476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).