(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxane-2-carboxylic acid

C21H20O10 — CID 102065875

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxane-2-carboxylic acid
SMILESO=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21
InChIInChI=1S/C21H20O10/c22-10-3-6-12-13(23)8-14(30-15(12)7-10)9-1-4-11(5-2-9)29-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-7,14,16-19,21-22,24-26H,8H2,(H,27,28)/t14-,16-,17-,18+,19-,21+/m0/s1
InChIKeyDEKKHCCVJAYSFH-HWWNZWAHSA-N
MW432.38 g/mol
LogP0.37
Rot. Bonds4

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxane-2-carboxylic acid (PubChem CID 102065875) has the molecular formula C21H20O10 and a molecular weight of 432.38 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxane-2-carboxylic acid
PubChem CID102065875
Molecular FormulaC21H20O10
Molecular Weight432.38 g/mol
Exact Mass432.11
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxane-2-carboxylic acid
SMILESO=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21
InChIInChI=1S/C21H20O10/c22-10-3-6-12-13(23)8-14(30-15(12)7-10)9-1-4-11(5-2-9)29-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-7,14,16-19,21-22,24-26H,8H2,(H,27,28)/t14-,16-,17-,18+,19-,21+/m0/s1
InChIKeyDEKKHCCVJAYSFH-HWWNZWAHSA-N
XLogP0.37
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91153677
2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 22524411
sodium (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 139026117
2-(4-cyclopentyloxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 44538610
3,4,5-trihydroxy-6-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid
CID 74430295
[3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 5458767
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;methoxymethane
CID 66777697
(2S)-2-(3,4-dihydroxyphenyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162901595
potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylate
CID 86345481
(2R)-2-[4-[(2R,3S,4R,5R,6S)-3-[(3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 154831821
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;2-phenyl-2,3-dihydrochromen-4-one
CID 68519073
(2S)-5,7-dihydroxy-2-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 42607919

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxane-2-carboxylic acid (CID 102065875) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxane-2-carboxylic acid is O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxane-2-carboxylic acid?
The InChIKey is DEKKHCCVJAYSFH-HWWNZWAHSA-N. The full InChI is InChI=1S/C21H20O10/c22-10-3-6-12-13(23)8-14(30-15(12)7-10)9-1-4-11(5-2-9)29-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-7,14,16-19,21-22,24-26H,8H2,(H,27,28)/t14-,16-,17-,18+,19-,21+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 432.38 g/mol, XLogP of 0.37, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 102065875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).