(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one

C28H34O15 — CID 162925810

IUPAC(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3O2)cc1O
InChIInChI=1S/C28H34O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)41-12-6-13-14(29)8-18(42-26(13)16(31)7-12)11-3-4-17(38-2)15(30)5-11/h3-7,10,18-25,27-28,30-37H,8-9H2,1-2H3/t10-,18+,19-,20-,21-,22+,23+,24+,25-,27-,28-/m1/s1
InChIKeyBKOYOXRFSCDPCC-XWHBEGPCSA-N
MW610.57 g/mol
LogP-1.16
Rot. Bonds7

About (2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one

(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one (PubChem CID 162925810) has the molecular formula C28H34O15 and a molecular weight of 610.57 g/mol. Its IUPAC name is (2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID162925810
Molecular FormulaC28H34O15
Molecular Weight610.57 g/mol
Exact Mass610.19
IUPAC Name(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3O2)cc1O
InChIInChI=1S/C28H34O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)41-12-6-13-14(29)8-18(42-26(13)16(31)7-12)11-3-4-17(38-2)15(30)5-11/h3-7,10,18-25,27-28,30-37H,8-9H2,1-2H3/t10-,18+,19-,20-,21-,22+,23+,24+,25-,27-,28-/m1/s1
InChIKeyBKOYOXRFSCDPCC-XWHBEGPCSA-N
XLogP-1.16
TPSA234.29 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.57
LogP ≤ 5-1.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze (2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one with MolForge

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Related Compounds

(2R)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162875758
(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 58599561
(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162875755
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one;hydrate
CID 140566801
sodium (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-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]oxy-2,3-dihydrochromen-4-one
CID 24812147
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-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]oxy-2,3-dihydrochromen-4-one;(2S)-5-hydroxy-2-(4-hydroxyphenyl)-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]oxy-2,3-dihydrochromen-4-one
CID 159065625
(2S)-7-[(2S,3S,5S)-4,5-dihydroxy-3-nitroso-6-[[(2R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 130394732
(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 124905303
(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 97046475
(2S)-7-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163041639
5-hydroxy-2-[3-methoxy-4-[(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]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 146115995
(2S)-7-[(2S,4R,5S)-6-[[(2R,4S)-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 66767878

Frequently Asked Questions

What is the IUPAC name of (2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one (CID 162925810) is (2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one is COc1ccc([C@@H]2CC(=O)c3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3O2)cc1O.
What is the InChIKey of (2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The InChIKey is BKOYOXRFSCDPCC-XWHBEGPCSA-N. The full InChI is InChI=1S/C28H34O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)41-12-6-13-14(29)8-18(42-26(13)16(31)7-12)11-3-4-17(38-2)15(30)5-11/h3-7,10,18-25,27-28,30-37H,8-9H2,1-2H3/t10-,18+,19-,20-,21-,22+,23+,24+,25-,27-,28-/m1/s1.
What are the key properties of (2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one has a molecular weight of 610.57 g/mol, XLogP of -1.16, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162925810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).