(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

C28H34O14 — CID 66767878

IUPAC(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
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4OC(CO[C@@H]5OC(C)C[C@H](O)C5O)[C@@H](O)[C@@H](O)C4O)cc3O2)cc1O
InChIInChI=1S/C28H34O14/c1-11-5-17(32)23(33)27(39-11)38-10-21-24(34)25(35)26(36)28(42-21)40-13-7-15(30)22-16(31)9-19(41-20(22)8-13)12-3-4-18(37-2)14(29)6-12/h3-4,6-8,11,17,19,21,23-30,32-36H,5,9-10H2,1-2H3/t11?,17-,19-,21?,23?,24+,25+,26?,27+,28+/m0/s1
InChIKeyKDTHRWPIFMQMIU-WBAYGUSJSA-N
MW594.57 g/mol
LogP-0.13
Rot. Bonds7

About (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

(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 (PubChem CID 66767878) has the molecular formula C28H34O14 and a molecular weight of 594.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66767878
Molecular FormulaC28H34O14
Molecular Weight594.57 g/mol
Exact Mass594.19
IUPAC Name(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
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4OC(CO[C@@H]5OC(C)C[C@H](O)C5O)[C@@H](O)[C@@H](O)C4O)cc3O2)cc1O
InChIInChI=1S/C28H34O14/c1-11-5-17(32)23(33)27(39-11)38-10-21-24(34)25(35)26(36)28(42-21)40-13-7-15(30)22-16(31)9-19(41-20(22)8-13)12-3-4-18(37-2)14(29)6-12/h3-4,6-8,11,17,19,21,23-30,32-36H,5,9-10H2,1-2H3/t11?,17-,19-,21?,23?,24+,25+,26?,27+,28+/m0/s1
InChIKeyKDTHRWPIFMQMIU-WBAYGUSJSA-N
XLogP-0.13
TPSA214.06 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.57
LogP ≤ 5-0.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze (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 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)-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
(2R)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 163088179
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4OC(CO[C@@H]5OC(C)C[C@H](O)C5O)[C@@H](O)[C@@H](O)C4O)cc3O2)cc1O.
What is the InChIKey of (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?
The InChIKey is KDTHRWPIFMQMIU-WBAYGUSJSA-N. The full InChI is InChI=1S/C28H34O14/c1-11-5-17(32)23(33)27(39-11)38-10-21-24(34)25(35)26(36)28(42-21)40-13-7-15(30)22-16(31)9-19(41-20(22)8-13)12-3-4-18(37-2)14(29)6-12/h3-4,6-8,11,17,19,21,23-30,32-36H,5,9-10H2,1-2H3/t11?,17-,19-,21?,23?,24+,25+,26?,27+,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 594.57 g/mol, XLogP of -0.13, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66767878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).