[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S)-7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-2,3-dihydrochromen-8-yl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C29H32O12 — CID 163017414

IUPAC[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S)-7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-2,3-dihydrochromen-8-yl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2c2c(O)cc(C)c3c2O[C@@H](CC(C)=O)CC3=O)ccc1O
InChIInChI=1S/C29H32O12/c1-13-8-18(33)24(27-23(13)19(34)11-16(39-27)9-14(2)31)28-29(26(37)25(36)21(12-30)40-28)41-22(35)7-5-15-4-6-17(32)20(10-15)38-3/h4-8,10,16,21,25-26,28-30,32-33,36-37H,9,11-12H2,1-3H3/t16-,21+,25+,26-,28+,29+/m0/s1
InChIKeyURPBWFLWFIMWFY-JLVLAEADSA-N
MW572.56 g/mol
LogP1.51
Rot. Bonds8

About [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S)-7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-2,3-dihydrochromen-8-yl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S)-7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-2,3-dihydrochromen-8-yl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 163017414) has the molecular formula C29H32O12 and a molecular weight of 572.56 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S)-7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-2,3-dihydrochromen-8-yl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S)-7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-2,3-dihydrochromen-8-yl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID163017414
Molecular FormulaC29H32O12
Molecular Weight572.56 g/mol
Exact Mass572.19
IUPAC Name[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S)-7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-2,3-dihydrochromen-8-yl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2c2c(O)cc(C)c3c2O[C@@H](CC(C)=O)CC3=O)ccc1O
InChIInChI=1S/C29H32O12/c1-13-8-18(33)24(27-23(13)19(34)11-16(39-27)9-14(2)31)28-29(26(37)25(36)21(12-30)40-28)41-22(35)7-5-15-4-6-17(32)20(10-15)38-3/h4-8,10,16,21,25-26,28-30,32-33,36-37H,9,11-12H2,1-3H3/t16-,21+,25+,26-,28+,29+/m0/s1
InChIKeyURPBWFLWFIMWFY-JLVLAEADSA-N
XLogP1.51
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.56
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S)-7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-2,3-dihydrochromen-8-yl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 25245871
[(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-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163002298
[(2S,3R,4S,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162999272
(2S,3S,4S,5R,6R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid
CID 171125928
[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163185231
[(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
[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 74977459
[4-hydroxy-5-(hydroxymethyl)-2-(2,3,5-trihydroxyoxan-4-yl)oxyoxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 85252222
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 132533079
8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]-7-hydroxy-5-methyl-4-oxochromene-2-carboxylic acid
CID 101218692
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 132533080
(1E,6E)-1-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 142940094

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S)-7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-2,3-dihydrochromen-8-yl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S)-7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-2,3-dihydrochromen-8-yl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 163017414) is [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S)-7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-2,3-dihydrochromen-8-yl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S)-7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-2,3-dihydrochromen-8-yl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S)-7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-2,3-dihydrochromen-8-yl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2c2c(O)cc(C)c3c2O[C@@H](CC(C)=O)CC3=O)ccc1O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S)-7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-2,3-dihydrochromen-8-yl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is URPBWFLWFIMWFY-JLVLAEADSA-N. The full InChI is InChI=1S/C29H32O12/c1-13-8-18(33)24(27-23(13)19(34)11-16(39-27)9-14(2)31)28-29(26(37)25(36)21(12-30)40-28)41-22(35)7-5-15-4-6-17(32)20(10-15)38-3/h4-8,10,16,21,25-26,28-30,32-33,36-37H,9,11-12H2,1-3H3/t16-,21+,25+,26-,28+,29+/m0/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S)-7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-2,3-dihydrochromen-8-yl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S)-7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-2,3-dihydrochromen-8-yl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 572.56 g/mol, XLogP of 1.51, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S)-7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-2,3-dihydrochromen-8-yl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 163017414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).