[(2R,3R,4S,5S,6S)-4,5-dihydroxy-2-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate

C32H30O12 — CID 162916460

IUPAC[(2R,3R,4S,5S,6S)-4,5-dihydroxy-2-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc(O)c2c(=O)cc(-c3ccccc3O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccccc3)oc2c1OC
InChIInChI=1S/C32H30O12/c1-39-23-15-20(35)26-19(34)14-22(41-30(26)29(23)40-2)18-10-6-7-11-21(18)42-32-31(28(38)27(37)24(16-33)43-32)44-25(36)13-12-17-8-4-3-5-9-17/h3-15,24,27-28,31-33,35,37-38H,16H2,1-2H3/b13-12+/t24-,27+,28-,31+,32-/m0/s1
InChIKeyFOWHMJBXCXWUGU-VKBVHMTRSA-N
MW606.58 g/mol
LogP2.63
Rot. Bonds9

About [(2R,3R,4S,5S,6S)-4,5-dihydroxy-2-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate

[(2R,3R,4S,5S,6S)-4,5-dihydroxy-2-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate (PubChem CID 162916460) has the molecular formula C32H30O12 and a molecular weight of 606.58 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-4,5-dihydroxy-2-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-4,5-dihydroxy-2-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate
PubChem CID162916460
Molecular FormulaC32H30O12
Molecular Weight606.58 g/mol
Exact Mass606.17
IUPAC Name[(2R,3R,4S,5S,6S)-4,5-dihydroxy-2-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc(O)c2c(=O)cc(-c3ccccc3O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccccc3)oc2c1OC
InChIInChI=1S/C32H30O12/c1-39-23-15-20(35)26-19(34)14-22(41-30(26)29(23)40-2)18-10-6-7-11-21(18)42-32-31(28(38)27(37)24(16-33)43-32)44-25(36)13-12-17-8-4-3-5-9-17/h3-15,24,27-28,31-33,35,37-38H,16H2,1-2H3/b13-12+/t24-,27+,28-,31+,32-/m0/s1
InChIKeyFOWHMJBXCXWUGU-VKBVHMTRSA-N
XLogP2.63
TPSA174.35 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.58
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5R,6S)-3,5-dihydroxy-2-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-4-yl] (E)-3-phenylprop-2-enoate
CID 162966014
[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 74977534
[2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]-6-hydroxy-7-methoxy-4-oxochromen-5-yl] 3-phenylprop-2-enoate
CID 162947224
5-hydroxy-7-methoxy-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 6018900
[(2S,3S,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162911300
[4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl] 3,4,5-trihydroxybenzoate
CID 14034248
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162855553
7-hydroxy-8-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 177417287
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid
CID 14825643
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] 3-phenylprop-2-enoate
CID 162956939
[(2S,3R,4S,5S,6R)-2-[2-(1,2-dihydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate
CID 101249832
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid
CID 125039156

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-4,5-dihydroxy-2-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-4,5-dihydroxy-2-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate (CID 162916460) is [(2R,3R,4S,5S,6S)-4,5-dihydroxy-2-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-4,5-dihydroxy-2-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-4,5-dihydroxy-2-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate is COc1cc(O)c2c(=O)cc(-c3ccccc3O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccccc3)oc2c1OC.
What is the InChIKey of [(2R,3R,4S,5S,6S)-4,5-dihydroxy-2-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is FOWHMJBXCXWUGU-VKBVHMTRSA-N. The full InChI is InChI=1S/C32H30O12/c1-39-23-15-20(35)26-19(34)14-22(41-30(26)29(23)40-2)18-10-6-7-11-21(18)42-32-31(28(38)27(37)24(16-33)43-32)44-25(36)13-12-17-8-4-3-5-9-17/h3-15,24,27-28,31-33,35,37-38H,16H2,1-2H3/b13-12+/t24-,27+,28-,31+,32-/m0/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-4,5-dihydroxy-2-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate?
[(2R,3R,4S,5S,6S)-4,5-dihydroxy-2-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 606.58 g/mol, XLogP of 2.63, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-4,5-dihydroxy-2-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 162916460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).