(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

C27H32O14 — CID 98072755

IUPAC(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
SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23+,24-,25-,26+,27+/m0/s1
InChIKeyHXTFHSYLYXVTHC-WNWQXFFNSA-N
MW580.54 g/mol
LogP-1.17
Rot. Bonds6

About (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

(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 (PubChem CID 98072755) has the molecular formula C27H32O14 and a molecular weight of 580.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98072755
Molecular FormulaC27H32O14
Molecular Weight580.54 g/mol
Exact Mass580.18
IUPAC Name(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
SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23+,24-,25-,26+,27+/m0/s1
InChIKeyHXTFHSYLYXVTHC-WNWQXFFNSA-N
XLogP-1.17
TPSA225.06 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.54
LogP ≤ 5-1.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4R,5S,6S)-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 124809443
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)-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-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one
CID 14353939
(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)-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
(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-[(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
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-[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is HXTFHSYLYXVTHC-WNWQXFFNSA-N. The full InChI is InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23+,24-,25-,26+,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 580.54 g/mol, XLogP of -1.17, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98072755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).