2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxan-2-yl]oxychromen-7-one

C30H28O13 — CID 163146411

IUPAC2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxan-2-yl]oxychromen-7-one
SMILESO=c1cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](COC(O)C=Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)cc-2c(O)c1
InChIInChI=1S/C30H28O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24-28,30-31,33-39H,13H2/t24-,25?,26-,27+,28-,30-/m1/s1
InChIKeyXCCOITHNNPJFPD-QLUHHWRYSA-N
MW596.54 g/mol
LogP1.47
Rot. Bonds8

About 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxan-2-yl]oxychromen-7-one

2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxan-2-yl]oxychromen-7-one (PubChem CID 163146411) has the molecular formula C30H28O13 and a molecular weight of 596.54 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxan-2-yl]oxychromen-7-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxan-2-yl]oxychromen-7-one
PubChem CID163146411
Molecular FormulaC30H28O13
Molecular Weight596.54 g/mol
Exact Mass596.15
IUPAC Name2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxan-2-yl]oxychromen-7-one
SMILESO=c1cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](COC(O)C=Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)cc-2c(O)c1
InChIInChI=1S/C30H28O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24-28,30-31,33-39H,13H2/t24-,25?,26-,27+,28-,30-/m1/s1
InChIKeyXCCOITHNNPJFPD-QLUHHWRYSA-N
XLogP1.47
TPSA219.74 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500596.54
LogP ≤ 51.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-one;hydrochloride
CID 131668564
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 102153664
[3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium
CID 163191760
[1-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium
CID 163196015
3-[[6-[2-[3-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-7-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 163196056
[3-(3,4-dihydroxyphenyl)-1-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium
CID 163196034
[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163192325
2-hydroxy-4-[5-hydroxy-7-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenolate
CID 86289422
[(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 101263039
[(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[2-(4-hydroxyphenyl)-7-oxo-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 163187063
[1-[[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-oxochromen-2-yl]-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-(4-hydroxyphenyl)prop-2-enylidene]oxidanium
CID 100927672
[(2S,3S,4R,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 163185442

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxan-2-yl]oxychromen-7-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxan-2-yl]oxychromen-7-one (CID 163146411) is 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxan-2-yl]oxychromen-7-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxan-2-yl]oxychromen-7-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxan-2-yl]oxychromen-7-one is O=c1cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](COC(O)C=Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)cc-2c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxan-2-yl]oxychromen-7-one?
The InChIKey is XCCOITHNNPJFPD-QLUHHWRYSA-N. The full InChI is InChI=1S/C30H28O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24-28,30-31,33-39H,13H2/t24-,25?,26-,27+,28-,30-/m1/s1.
What are the key properties of 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxan-2-yl]oxychromen-7-one?
2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxan-2-yl]oxychromen-7-one has a molecular weight of 596.54 g/mol, XLogP of 1.47, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxan-2-yl]oxychromen-7-one is sourced from PubChem (CID 163146411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).