(2R)-7-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one

C29H36O14 — CID 22297555

IUPAC(2R)-7-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@H]2CC(=O)c3c(O)c(C)c(O[C@H]4O[C@@H](CO[C@H]5OC[C@@](O)(CO)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)c(C)c3O2)cc1
InChIInChI=1S/C29H36O14/c1-12-20(32)19-16(31)8-17(14-4-6-15(38-3)7-5-14)41-25(19)13(2)24(12)43-27-23(35)22(34)21(33)18(42-27)9-39-28-26(36)29(37,10-30)11-40-28/h4-7,17-18,21-23,26-28,30,32-37H,8-11H2,1-3H3/t17-,18+,21+,22-,23+,26-,27-,28+,29+/m1/s1
InChIKeySBEVOVWWSQLCJK-DOIXPJLVSA-N
MW608.59 g/mol
LogP-0.63
Rot. Bonds8

About (2R)-7-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one

(2R)-7-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one (PubChem CID 22297555) has the molecular formula C29H36O14 and a molecular weight of 608.59 g/mol. Its IUPAC name is (2R)-7-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R)-7-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
PubChem CID22297555
Molecular FormulaC29H36O14
Molecular Weight608.59 g/mol
Exact Mass608.21
IUPAC Name(2R)-7-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@H]2CC(=O)c3c(O)c(C)c(O[C@H]4O[C@@H](CO[C@H]5OC[C@@](O)(CO)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)c(C)c3O2)cc1
InChIInChI=1S/C29H36O14/c1-12-20(32)19-16(31)8-17(14-4-6-15(38-3)7-5-14)41-25(19)13(2)24(12)43-27-23(35)22(34)21(33)18(42-27)9-39-28-26(36)29(37,10-30)11-40-28/h4-7,17-18,21-23,26-28,30,32-37H,8-11H2,1-3H3/t17-,18+,21+,22-,23+,26-,27-,28+,29+/m1/s1
InChIKeySBEVOVWWSQLCJK-DOIXPJLVSA-N
XLogP-0.63
TPSA214.06 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.59
LogP ≤ 5-0.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze (2R)-7-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one with MolForge

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Launch Full Analysis

Related Compounds

5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 14159526
(2S)-5-hydroxy-6,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 71521564
(2R)-5-hydroxy-6-(methoxymethyl)-2-(4-methoxyphenyl)-8-methyl-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162991210
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
CID 101424121
(2S)-5-hydroxy-2-(5-hydroxy-2-methoxyphenyl)-6,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 10601184
7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one
CID 162999203
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-6-methoxychromen-2-one
CID 162999204
(2R,3S,4R,5R,6S)-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-hydroxy-3,5-dimethoxyphenoxy)oxane-3,4,5-triol
CID 23304284
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(4-methoxyphenyl)methoxy]oxane-3,4,5-triol
CID 102287979
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one
CID 162992860
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
1-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-methoxyphenyl]ethanone
CID 46883331

Frequently Asked Questions

What is the IUPAC name of (2R)-7-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2R)-7-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one (CID 22297555) is (2R)-7-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R)-7-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R)-7-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one is COc1ccc([C@H]2CC(=O)c3c(O)c(C)c(O[C@H]4O[C@@H](CO[C@H]5OC[C@@](O)(CO)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)c(C)c3O2)cc1.
What is the InChIKey of (2R)-7-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one?
The InChIKey is SBEVOVWWSQLCJK-DOIXPJLVSA-N. The full InChI is InChI=1S/C29H36O14/c1-12-20(32)19-16(31)8-17(14-4-6-15(38-3)7-5-14)41-25(19)13(2)24(12)43-27-23(35)22(34)21(33)18(42-27)9-39-28-26(36)29(37,10-30)11-40-28/h4-7,17-18,21-23,26-28,30,32-37H,8-11H2,1-3H3/t17-,18+,21+,22-,23+,26-,27-,28+,29+/m1/s1.
What are the key properties of (2R)-7-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one?
(2R)-7-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one has a molecular weight of 608.59 g/mol, XLogP of -0.63, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 22297555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).