1-[2-hydroxy-4-methoxy-6-[(2R,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]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one

C28H36O14 — CID 162861395

About 1-[2-hydroxy-4-methoxy-6-[(2R,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]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one

1-[2-hydroxy-4-methoxy-6-[(2R,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]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one (PubChem CID 162861395) has the molecular formula C28H36O14 and a molecular weight of 596.58 g/mol. Its IUPAC name is 1-[2-hydroxy-4-methoxy-6-[(2R,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]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[2-hydroxy-4-methoxy-6-[(2R,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]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
• PubChem CID: 162861395
• Molecular Formula: C28H36O14
• Molecular Weight: 596.58 g/mol
• Exact Mass: 596.21
• IUPAC Name: 1-[2-hydroxy-4-methoxy-6-[(2R,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]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
• SMILES: COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O[C@H]2O[C@H](CO[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1
• InChI: InChI=1S/C28H36O14/c1-12-21(32)23(34)25(36)27(40-12)39-11-19-22(33)24(35)26(37)28(42-19)41-18-10-15(38-2)9-17(31)20(18)16(30)8-5-13-3-6-14(29)7-4-13/h3-4,6-7,9-10,12,19,21-29,31-37H,5,8,11H2,1-2H3/t12-,19+,21-,22+,23+,24-,25+,26+,27-,28-/m0/s1
• InChIKey: UETRNANFYGNYSK-IMGWQUOCSA-N
• XLogP: -1.05
• TPSA: 225.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.58
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-methoxy-6-[(2R,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]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one?

The IUPAC name of 1-[2-hydroxy-4-methoxy-6-[(2R,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]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one (CID 162861395) is 1-[2-hydroxy-4-methoxy-6-[(2R,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]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one.

What is the SMILES notation for 1-[2-hydroxy-4-methoxy-6-[(2R,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]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one?

The canonical SMILES for 1-[2-hydroxy-4-methoxy-6-[(2R,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]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one is COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O[C@H]2O[C@H](CO[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1.

What is the InChIKey of 1-[2-hydroxy-4-methoxy-6-[(2R,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]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one?

The InChIKey is UETRNANFYGNYSK-IMGWQUOCSA-N. The full InChI is InChI=1S/C28H36O14/c1-12-21(32)23(34)25(36)27(40-12)39-11-19-22(33)24(35)26(37)28(42-19)41-18-10-15(38-2)9-17(31)20(18)16(30)8-5-13-3-6-14(29)7-4-13/h3-4,6-7,9-10,12,19,21-29,31-37H,5,8,11H2,1-2H3/t12-,19+,21-,22+,23+,24-,25+,26+,27-,28-/m0/s1.

What are the key properties of 1-[2-hydroxy-4-methoxy-6-[(2R,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]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one?

1-[2-hydroxy-4-methoxy-6-[(2R,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]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one has a molecular weight of 596.58 g/mol, XLogP of -1.05, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-4-methoxy-6-[(2R,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]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 162861395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).