(3R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid

C29H32O16 — CID 102157737

IUPAC(3R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILESCOc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)C[C@](C)(O)CC(=O)O)[C@H]3O)c(-c3ccc(O)c(OC)c3)oc2c1
InChIInChI=1S/C29H32O16/c1-29(39,9-19(33)34)10-20(35)44-26-22(36)18(11-30)43-28(24(26)38)45-27-23(37)21-15(32)7-13(40-2)8-17(21)42-25(27)12-4-5-14(31)16(6-12)41-3/h4-8,18,22,24,26,28,30-32,36,38-39H,9-11H2,1-3H3,(H,33,34)/t18-,22-,24-,26+,28+,29-/m1/s1
InChIKeyQQOBOINDUAUCCU-BUKDDASLSA-N
MW636.56 g/mol
LogP0.23
Rot. Bonds11

About (3R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid

(3R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid (PubChem CID 102157737) has the molecular formula C29H32O16 and a molecular weight of 636.56 g/mol. Its IUPAC name is (3R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
PubChem CID102157737
Molecular FormulaC29H32O16
Molecular Weight636.56 g/mol
Exact Mass636.17
IUPAC Name(3R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILESCOc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)C[C@](C)(O)CC(=O)O)[C@H]3O)c(-c3ccc(O)c(OC)c3)oc2c1
InChIInChI=1S/C29H32O16/c1-29(39,9-19(33)34)10-20(35)44-26-22(36)18(11-30)43-28(24(26)38)45-27-23(37)21-15(32)7-13(40-2)8-17(21)42-25(27)12-4-5-14(31)16(6-12)41-3/h4-8,18,22,24,26,28,30-32,36,38-39H,9-11H2,1-3H3,(H,33,34)/t18-,22-,24-,26+,28+,29-/m1/s1
InChIKeyQQOBOINDUAUCCU-BUKDDASLSA-N
XLogP0.23
TPSA252.11 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.56
LogP ≤ 50.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze (3R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid with MolForge

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Related Compounds

(3R)-5-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 122198193
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51402809
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13245586
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 42433478
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13344657
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162964433
3-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 59848189
[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl acetate
CID 74958784
2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163105437
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate
CID 162933347
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74978374
3-[(2R,3S,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-oxopropanoic acid
CID 10120048

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid (CID 102157737) is (3R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid is COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)C[C@](C)(O)CC(=O)O)[C@H]3O)c(-c3ccc(O)c(OC)c3)oc2c1.
What is the InChIKey of (3R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid?
The InChIKey is QQOBOINDUAUCCU-BUKDDASLSA-N. The full InChI is InChI=1S/C29H32O16/c1-29(39,9-19(33)34)10-20(35)44-26-22(36)18(11-30)43-28(24(26)38)45-27-23(37)21-15(32)7-13(40-2)8-17(21)42-25(27)12-4-5-14(31)16(6-12)41-3/h4-8,18,22,24,26,28,30-32,36,38-39H,9-11H2,1-3H3,(H,33,34)/t18-,22-,24-,26+,28+,29-/m1/s1.
What are the key properties of (3R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid?
(3R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid has a molecular weight of 636.56 g/mol, XLogP of 0.23, 11 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 102157737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).