[(2R,3R,4S,5S,6S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyloxan-4-yl] acetate

C31H34O17 — CID 163045768

IUPAC[(2R,3R,4S,5S,6S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyloxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC[C@@H]2O[C@@H](Oc3cc4oc(-c5ccc(O)cc5)cc(=O)c4c(O)c3O)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H34O17/c1-11-22(36)28(44-12(2)32)29(45-13(3)33)31(43-11)42-10-20-24(38)26(40)27(41)30(48-20)47-19-9-18-21(25(39)23(19)37)16(35)8-17(46-18)14-4-6-15(34)7-5-14/h4-9,11,20,22,24,26-31,34,36-41H,10H2,1-3H3/t11-,20-,22-,24+,26-,27-,28-,29+,30+,31+/m0/s1
InChIKeySBKDMCQRDPOEID-MDBXIAPUSA-N
MW678.60 g/mol
LogP-0.25
Rot. Bonds8

About [(2R,3R,4S,5S,6S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyloxan-4-yl] acetate

[(2R,3R,4S,5S,6S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyloxan-4-yl] acetate (PubChem CID 163045768) has the molecular formula C31H34O17 and a molecular weight of 678.60 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyloxan-4-yl] acetate
PubChem CID163045768
Molecular FormulaC31H34O17
Molecular Weight678.60 g/mol
Exact Mass678.18
IUPAC Name[(2R,3R,4S,5S,6S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyloxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC[C@@H]2O[C@@H](Oc3cc4oc(-c5ccc(O)cc5)cc(=O)c4c(O)c3O)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H34O17/c1-11-22(36)28(44-12(2)32)29(45-13(3)33)31(43-11)42-10-20-24(38)26(40)27(41)30(48-20)47-19-9-18-21(25(39)23(19)37)16(35)8-17(46-18)14-4-6-15(34)7-5-14/h4-9,11,20,22,24,26-31,34,36-41H,10H2,1-3H3/t11-,20-,22-,24+,26-,27-,28-,29+,30+,31+/m0/s1
InChIKeySBKDMCQRDPOEID-MDBXIAPUSA-N
XLogP-0.25
TPSA261.34 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.60
LogP ≤ 5-0.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyloxan-4-yl] acetate with MolForge

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Related Compounds

[3,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate
CID 72769336
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 74977846
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 11968946
5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 102004832
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 102148673
5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 163024871
5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 138107405
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 101113791
5-hydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162911673
5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
CID 14308521
5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
CID 163011040
6-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162838484

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyloxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyloxan-4-yl] acetate (CID 163045768) is [(2R,3R,4S,5S,6S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyloxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyloxan-4-yl] acetate is CC(=O)O[C@H]1[C@H](OC[C@@H]2O[C@@H](Oc3cc4oc(-c5ccc(O)cc5)cc(=O)c4c(O)c3O)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H](O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyloxan-4-yl] acetate?
The InChIKey is SBKDMCQRDPOEID-MDBXIAPUSA-N. The full InChI is InChI=1S/C31H34O17/c1-11-22(36)28(44-12(2)32)29(45-13(3)33)31(43-11)42-10-20-24(38)26(40)27(41)30(48-20)47-19-9-18-21(25(39)23(19)37)16(35)8-17(46-18)14-4-6-15(34)7-5-14/h4-9,11,20,22,24,26-31,34,36-41H,10H2,1-3H3/t11-,20-,22-,24+,26-,27-,28-,29+,30+,31+/m0/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyloxan-4-yl] acetate?
[(2R,3R,4S,5S,6S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyloxan-4-yl] acetate has a molecular weight of 678.60 g/mol, XLogP of -0.25, 8 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3-acetyloxy-2-[[(2S,3S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyloxan-4-yl] acetate is sourced from PubChem (CID 163045768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).