1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(3-hydroxyphenyl)ethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone

C27H30O10 — CID 163096633

About 1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(3-hydroxyphenyl)ethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone

1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(3-hydroxyphenyl)ethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone (PubChem CID 163096633) has the molecular formula C27H30O10 and a molecular weight of 514.53 g/mol. Its IUPAC name is 1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(3-hydroxyphenyl)ethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(3-hydroxyphenyl)ethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone
• PubChem CID: 163096633
• Molecular Formula: C27H30O10
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.18
• IUPAC Name: 1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(3-hydroxyphenyl)ethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone
• SMILES: COc1cc(O[C@@H]2O[C@H]([C@H](O)Cc3cccc(O)c3)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1
• InChI: InChI=1S/C27H30O10/c1-12-7-15-10-17(35-3)11-19(21(15)22(31)20(12)13(2)28)36-27-25(34)23(32)24(33)26(37-27)18(30)9-14-5-4-6-16(29)8-14/h4-8,10-11,18,23-27,29-34H,9H2,1-3H3/t18-,23+,24+,25-,26-,27-/m1/s1
• InChIKey: NPMHAWLGOAZBIL-NSSMIFQXSA-N
• XLogP: 1.56
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(3-hydroxyphenyl)ethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone?

The IUPAC name of 1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(3-hydroxyphenyl)ethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone (CID 163096633) is 1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(3-hydroxyphenyl)ethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone.

What is the SMILES notation for 1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(3-hydroxyphenyl)ethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone?

The canonical SMILES for 1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(3-hydroxyphenyl)ethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone is COc1cc(O[C@@H]2O[C@H]([C@H](O)Cc3cccc(O)c3)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1.

What is the InChIKey of 1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(3-hydroxyphenyl)ethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone?

The InChIKey is NPMHAWLGOAZBIL-NSSMIFQXSA-N. The full InChI is InChI=1S/C27H30O10/c1-12-7-15-10-17(35-3)11-19(21(15)22(31)20(12)13(2)28)36-27-25(34)23(32)24(33)26(37-27)18(30)9-14-5-4-6-16(29)8-14/h4-8,10-11,18,23-27,29-34H,9H2,1-3H3/t18-,23+,24+,25-,26-,27-/m1/s1.

What are the key properties of 1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(3-hydroxyphenyl)ethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone?

1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(3-hydroxyphenyl)ethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone has a molecular weight of 514.53 g/mol, XLogP of 1.56, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(3-hydroxyphenyl)ethyl]oxan-2-yl]oxynaphthalen-2-yl]ethanone is sourced from PubChem (CID 163096633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).