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

C29H36O14 — CID 59030312

IUPAC7-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
SMILESCOc1cc2c(c(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)c1)C(=O)CC(c1ccc(C)cc1)O2
InChIInChI=1S/C29H36O14/c1-12-3-5-13(6-4-12)16-9-15(31)21-17(40-16)7-14(38-2)8-18(21)41-29-27(37)25(35)23(33)20(43-29)11-39-28-26(36)24(34)22(32)19(10-30)42-28/h3-8,16,19-20,22-30,32-37H,9-11H2,1-2H3
InChIKeyLPMNDLDYMNVEDW-UHFFFAOYSA-N
MW608.59 g/mol
LogP-1.29
Rot. Bonds8

About 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

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 (PubChem CID 59030312) has the molecular formula C29H36O14 and a molecular weight of 608.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID59030312
Molecular FormulaC29H36O14
Molecular Weight608.59 g/mol
Exact Mass608.21
IUPAC Name7-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
SMILESCOc1cc2c(c(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)c1)C(=O)CC(c1ccc(C)cc1)O2
InChIInChI=1S/C29H36O14/c1-12-3-5-13(6-4-12)16-9-15(31)21-17(40-16)7-14(38-2)8-18(21)41-29-27(37)25(35)23(33)20(43-29)11-39-28-26(36)24(34)22(32)19(10-30)42-28/h3-8,16,19-20,22-30,32-37H,9-11H2,1-2H3
InChIKeyLPMNDLDYMNVEDW-UHFFFAOYSA-N
XLogP-1.29
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 ≤ 5-1.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

(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
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
(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
5-hydroxy-6,7-dimethoxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 85135921
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(c(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)c1)C(=O)CC(c1ccc(C)cc1)O2.
What is the InChIKey of 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?
The InChIKey is LPMNDLDYMNVEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O14/c1-12-3-5-13(6-4-12)16-9-15(31)21-17(40-16)7-14(38-2)8-18(21)41-29-27(37)25(35)23(33)20(43-29)11-39-28-26(36)24(34)22(32)19(10-30)42-28/h3-8,16,19-20,22-30,32-37H,9-11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 608.59 g/mol, XLogP of -1.29, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59030312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).