(2S,3R,4R,5R,6S)-2-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrochromen-7-yl]oxy]-6-methyloxane-3,4,5-triol

C27H34O15 — CID 6451393

IUPAC(2S,3R,4R,5R,6S)-2-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrochromen-7-yl]oxy]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)C(O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H34O15/c1-10-18(31)20(33)22(35)25(38-10)39-13-6-15(30)14-8-27(37,42-26-23(36)21(34)19(32)17(9-28)41-26)24(40-16(14)7-13)11-2-4-12(29)5-3-11/h2-7,10,17-26,28-37H,8-9H2,1H3/t10-,17+,18-,19+,20+,21-,22+,23+,24?,25-,26-,27?/m0/s1
InChIKeyJZMDHNZJOZUDLG-QVBRAHCHSA-N
MW598.55 g/mol
LogP-2.51
Rot. Bonds6

About (2S,3R,4R,5R,6S)-2-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrochromen-7-yl]oxy]-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrochromen-7-yl]oxy]-6-methyloxane-3,4,5-triol (PubChem CID 6451393) has the molecular formula C27H34O15 and a molecular weight of 598.55 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrochromen-7-yl]oxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6S)-2-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrochromen-7-yl]oxy]-6-methyloxane-3,4,5-triol
PubChem CID6451393
Molecular FormulaC27H34O15
Molecular Weight598.55 g/mol
Exact Mass598.19
IUPAC Name(2S,3R,4R,5R,6S)-2-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrochromen-7-yl]oxy]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)C(O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H34O15/c1-10-18(31)20(33)22(35)25(38-10)39-13-6-15(30)14-8-27(37,42-26-23(36)21(34)19(32)17(9-28)41-26)24(40-16(14)7-13)11-2-4-12(29)5-3-11/h2-7,10,17-26,28-37H,8-9H2,1H3/t10-,17+,18-,19+,20+,21-,22+,23+,24?,25-,26-,27?/m0/s1
InChIKeyJZMDHNZJOZUDLG-QVBRAHCHSA-N
XLogP-2.51
TPSA248.45 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.55
LogP ≤ 5-2.51
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5R,6S)-2-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrochromen-7-yl]oxy]-6-methyloxane-3,4,5-triol with MolForge

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Related Compounds

(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 138106989
(2S)-7-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 129010093
7-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 140886577
(3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90236747
(2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69251803
2-[[5-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163155790
7-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 162873746
7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 42607917
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 98072755
(2R)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162887350
(2S,3R,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-methyloxane-3,4,5-triol
CID 170271288
5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one
CID 14353939

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrochromen-7-yl]oxy]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5R,6S)-2-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrochromen-7-yl]oxy]-6-methyloxane-3,4,5-triol (CID 6451393) is (2S,3R,4R,5R,6S)-2-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrochromen-7-yl]oxy]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrochromen-7-yl]oxy]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5R,6S)-2-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrochromen-7-yl]oxy]-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)C(O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C3)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6S)-2-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrochromen-7-yl]oxy]-6-methyloxane-3,4,5-triol?
The InChIKey is JZMDHNZJOZUDLG-QVBRAHCHSA-N. The full InChI is InChI=1S/C27H34O15/c1-10-18(31)20(33)22(35)25(38-10)39-13-6-15(30)14-8-27(37,42-26-23(36)21(34)19(32)17(9-28)41-26)24(40-16(14)7-13)11-2-4-12(29)5-3-11/h2-7,10,17-26,28-37H,8-9H2,1H3/t10-,17+,18-,19+,20+,21-,22+,23+,24?,25-,26-,27?/m0/s1.
What are the key properties of (2S,3R,4R,5R,6S)-2-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrochromen-7-yl]oxy]-6-methyloxane-3,4,5-triol?
(2S,3R,4R,5R,6S)-2-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrochromen-7-yl]oxy]-6-methyloxane-3,4,5-triol has a molecular weight of 598.55 g/mol, XLogP of -2.51, 6 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6S)-2-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrochromen-7-yl]oxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 6451393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).