(2S)-2-(4-ethoxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one

C30H38O15 — CID 162916144

IUPAC(2S)-2-(4-ethoxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILESCCOc1ccc([C@@H]2CC(=O)c3c(O[C@H]4O[C@@H](CO[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)cc(OC)cc3O2)cc1
InChIInChI=1S/C30H38O15/c1-3-40-14-6-4-13(5-7-14)17-10-16(32)22-18(42-17)8-15(39-2)9-19(22)43-30-28(38)26(36)24(34)21(45-30)12-41-29-27(37)25(35)23(33)20(11-31)44-29/h4-9,17,20-21,23-31,33-38H,3,10-12H2,1-2H3/t17-,20-,21-,23-,24-,25+,26+,27-,28-,29-,30-/m0/s1
InChIKeyPGACWKKHKXOJBL-FMYZUVTASA-N
MW638.62 g/mol
LogP-1.20
Rot. Bonds10

About (2S)-2-(4-ethoxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one

(2S)-2-(4-ethoxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one (PubChem CID 162916144) has the molecular formula C30H38O15 and a molecular weight of 638.62 g/mol. Its IUPAC name is (2S)-2-(4-ethoxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-2-(4-ethoxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID162916144
Molecular FormulaC30H38O15
Molecular Weight638.62 g/mol
Exact Mass638.22
IUPAC Name(2S)-2-(4-ethoxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILESCCOc1ccc([C@@H]2CC(=O)c3c(O[C@H]4O[C@@H](CO[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)cc(OC)cc3O2)cc1
InChIInChI=1S/C30H38O15/c1-3-40-14-6-4-13(5-7-14)17-10-16(32)22-18(42-17)8-15(39-2)9-19(22)43-30-28(38)26(36)24(34)21(45-30)12-41-29-27(37)25(35)23(33)20(11-31)44-29/h4-9,17,20-21,23-31,33-38H,3,10-12H2,1-2H3/t17-,20-,21-,23-,24-,25+,26+,27-,28-,29-,30-/m0/s1
InChIKeyPGACWKKHKXOJBL-FMYZUVTASA-N
XLogP-1.20
TPSA223.29 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.62
LogP ≤ 5-1.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze (2S)-2-(4-ethoxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one with MolForge

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Related Compounds

7-methoxy-2-(4-methylphenyl)-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 59030312
7-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 67187397
(2S)-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 91884749
2-(4-hydroxyphenyl)-5,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one
CID 42607912
(2S)-5-hydroxy-7-methoxy-2-[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]-2,3-dihydrochromen-4-one
CID 162996627
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
5-hydroxy-6,7-dimethoxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 85135921
(2R)-7-hydroxy-2-(4-hydroxyphenyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 51693292
(2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one
CID 163075552
(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)-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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethoxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-2-(4-ethoxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one (CID 162916144) is (2S)-2-(4-ethoxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-2-(4-ethoxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-2-(4-ethoxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one is CCOc1ccc([C@@H]2CC(=O)c3c(O[C@H]4O[C@@H](CO[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)cc(OC)cc3O2)cc1.
What is the InChIKey of (2S)-2-(4-ethoxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
The InChIKey is PGACWKKHKXOJBL-FMYZUVTASA-N. The full InChI is InChI=1S/C30H38O15/c1-3-40-14-6-4-13(5-7-14)17-10-16(32)22-18(42-17)8-15(39-2)9-19(22)43-30-28(38)26(36)24(34)21(45-30)12-41-29-27(37)25(35)23(33)20(11-31)44-29/h4-9,17,20-21,23-31,33-38H,3,10-12H2,1-2H3/t17-,20-,21-,23-,24-,25+,26+,27-,28-,29-,30-/m0/s1.
What are the key properties of (2S)-2-(4-ethoxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one?
(2S)-2-(4-ethoxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one has a molecular weight of 638.62 g/mol, XLogP of -1.20, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethoxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162916144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).