3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid

C24H28O12 — CID 156588734

IUPAC3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid
SMILESO=C(O)CC(=O)OC[C@H]1O[C@@H](OC2CCC3C(=O)C(c4ccc(O)cc4)=COC3C2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H28O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-4,9,13-14,16-17,21-25,30-32H,5-8,10H2,(H,26,27)/t13?,14?,16?,17-,21-,22+,23-,24-/m1/s1
InChIKeyAHFAGRWELPBHDQ-PPRTVMPESA-N
MW508.48 g/mol
LogP-0.29
Rot. Bonds7

About 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid

3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid (PubChem CID 156588734) has the molecular formula C24H28O12 and a molecular weight of 508.48 g/mol. Its IUPAC name is 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid
PubChem CID156588734
Molecular FormulaC24H28O12
Molecular Weight508.48 g/mol
Exact Mass508.16
IUPAC Name3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid
SMILESO=C(O)CC(=O)OC[C@H]1O[C@@H](OC2CCC3C(=O)C(c4ccc(O)cc4)=COC3C2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H28O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-4,9,13-14,16-17,21-25,30-32H,5-8,10H2,(H,26,27)/t13?,14?,16?,17-,21-,22+,23-,24-/m1/s1
InChIKeyAHFAGRWELPBHDQ-PPRTVMPESA-N
XLogP-0.29
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.48
LogP ≤ 5-0.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid with MolForge

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Related Compounds

8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-(4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 178188046
3-oxo-3-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
CID 122663052
3-[[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 22524329
3-oxo-3-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
CID 122663064
3-oxo-3-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methoxy]propanoic acid
CID 14730811
5-hydroxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73407546
3-[[(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 102463143
3-[[(5R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 170405238
3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 162850275
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]oxan-2-yl]methoxy]propanoic acid
CID 101010453
3-[[(2R,3S,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 160672708
CID 156593907
CID 156593907

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid (CID 156588734) is 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid is O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2CCC3C(=O)C(c4ccc(O)cc4)=COC3C2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid?
The InChIKey is AHFAGRWELPBHDQ-PPRTVMPESA-N. The full InChI is InChI=1S/C24H28O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-4,9,13-14,16-17,21-25,30-32H,5-8,10H2,(H,26,27)/t13?,14?,16?,17-,21-,22+,23-,24-/m1/s1.
What are the key properties of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid?
3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid has a molecular weight of 508.48 g/mol, XLogP of -0.29, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 156588734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).