5-hydroxy-7-methoxy-2-phenyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

C28H32O14 — CID 162948451

IUPAC5-hydroxy-7-methoxy-2-phenyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILESCOc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@@H]3O)c(-c3ccccc3)oc2c1
InChIInChI=1S/C28H32O14/c1-11-18(30)21(33)23(35)27(39-11)38-10-16-19(31)22(34)24(36)28(41-16)42-26-20(32)17-14(29)8-13(37-2)9-15(17)40-25(26)12-6-4-3-5-7-12/h3-9,11,16,18-19,21-24,27-31,33-36H,10H2,1-2H3/t11-,16-,18-,19-,21-,22-,23+,24-,27+,28-/m0/s1
InChIKeyPQRFZVPEJNZXRT-VUNBUOSPSA-N
MW592.55 g/mol
LogP-0.80
Rot. Bonds7

About 5-hydroxy-7-methoxy-2-phenyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

5-hydroxy-7-methoxy-2-phenyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (PubChem CID 162948451) has the molecular formula C28H32O14 and a molecular weight of 592.55 g/mol. Its IUPAC name is 5-hydroxy-7-methoxy-2-phenyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name5-hydroxy-7-methoxy-2-phenyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
PubChem CID162948451
Molecular FormulaC28H32O14
Molecular Weight592.55 g/mol
Exact Mass592.18
IUPAC Name5-hydroxy-7-methoxy-2-phenyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILESCOc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@@H]3O)c(-c3ccccc3)oc2c1
InChIInChI=1S/C28H32O14/c1-11-18(30)21(33)23(35)27(39-11)38-10-16-19(31)22(34)24(36)28(41-16)42-26-20(32)17-14(29)8-13(37-2)9-15(17)40-25(26)12-6-4-3-5-7-12/h3-9,11,16,18-19,21-24,27-31,33-36H,10H2,1-2H3/t11-,16-,18-,19-,21-,22-,23+,24-,27+,28-/m0/s1
InChIKeyPQRFZVPEJNZXRT-VUNBUOSPSA-N
XLogP-0.80
TPSA217.97 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 5-0.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 5-hydroxy-7-methoxy-2-phenyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-[6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 15558664
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 70138760
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162951772
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 138107481
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 93472769
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 154831546
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162906646
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 178063392
5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 102180243
5-hydroxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 163105586
1,8-dihydroxy-3-methoxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyxanthen-9-one
CID 163049956
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 14039002

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-methoxy-2-phenyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
The IUPAC name of 5-hydroxy-7-methoxy-2-phenyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (CID 162948451) is 5-hydroxy-7-methoxy-2-phenyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 5-hydroxy-7-methoxy-2-phenyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 5-hydroxy-7-methoxy-2-phenyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one is COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@@H]3O)c(-c3ccccc3)oc2c1.
What is the InChIKey of 5-hydroxy-7-methoxy-2-phenyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
The InChIKey is PQRFZVPEJNZXRT-VUNBUOSPSA-N. The full InChI is InChI=1S/C28H32O14/c1-11-18(30)21(33)23(35)27(39-11)38-10-16-19(31)22(34)24(36)28(41-16)42-26-20(32)17-14(29)8-13(37-2)9-15(17)40-25(26)12-6-4-3-5-7-12/h3-9,11,16,18-19,21-24,27-31,33-36H,10H2,1-2H3/t11-,16-,18-,19-,21-,22-,23+,24-,27+,28-/m0/s1.
What are the key properties of 5-hydroxy-7-methoxy-2-phenyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?
5-hydroxy-7-methoxy-2-phenyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one has a molecular weight of 592.55 g/mol, XLogP of -0.80, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-methoxy-2-phenyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162948451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).