1-[8-[(2S,3R,4S,5S,6R)-6-[(1R,3S)-1,3-dihydroxy-3-phenylpropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone

C28H32O10 — CID 162838720

About 1-[8-[(2S,3R,4S,5S,6R)-6-[(1R,3S)-1,3-dihydroxy-3-phenylpropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone

1-[8-[(2S,3R,4S,5S,6R)-6-[(1R,3S)-1,3-dihydroxy-3-phenylpropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone (PubChem CID 162838720) has the molecular formula C28H32O10 and a molecular weight of 528.55 g/mol. Its IUPAC name is 1-[8-[(2S,3R,4S,5S,6R)-6-[(1R,3S)-1,3-dihydroxy-3-phenylpropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[8-[(2S,3R,4S,5S,6R)-6-[(1R,3S)-1,3-dihydroxy-3-phenylpropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
• PubChem CID: 162838720
• Molecular Formula: C28H32O10
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.20
• IUPAC Name: 1-[8-[(2S,3R,4S,5S,6R)-6-[(1R,3S)-1,3-dihydroxy-3-phenylpropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
• SMILES: COc1cc(O[C@@H]2O[C@H]([C@H](O)C[C@H](O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1
• InChI: InChI=1S/C28H32O10/c1-13-9-16-10-17(36-3)11-20(22(16)23(32)21(13)14(2)29)37-28-26(35)24(33)25(34)27(38-28)19(31)12-18(30)15-7-5-4-6-8-15/h4-11,18-19,24-28,30-35H,12H2,1-3H3/t18-,19+,24-,25-,26+,27+,28+/m0/s1
• InChIKey: LEUYNQUVXIKYON-GPQOOMGTSA-N
• XLogP: 1.74
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(2S,3R,4S,5S,6R)-6-[(1R,3S)-1,3-dihydroxy-3-phenylpropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone?

The IUPAC name of 1-[8-[(2S,3R,4S,5S,6R)-6-[(1R,3S)-1,3-dihydroxy-3-phenylpropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone (CID 162838720) is 1-[8-[(2S,3R,4S,5S,6R)-6-[(1R,3S)-1,3-dihydroxy-3-phenylpropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone.

What is the SMILES notation for 1-[8-[(2S,3R,4S,5S,6R)-6-[(1R,3S)-1,3-dihydroxy-3-phenylpropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone?

The canonical SMILES for 1-[8-[(2S,3R,4S,5S,6R)-6-[(1R,3S)-1,3-dihydroxy-3-phenylpropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone is COc1cc(O[C@@H]2O[C@H]([C@H](O)C[C@H](O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1.

What is the InChIKey of 1-[8-[(2S,3R,4S,5S,6R)-6-[(1R,3S)-1,3-dihydroxy-3-phenylpropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone?

The InChIKey is LEUYNQUVXIKYON-GPQOOMGTSA-N. The full InChI is InChI=1S/C28H32O10/c1-13-9-16-10-17(36-3)11-20(22(16)23(32)21(13)14(2)29)37-28-26(35)24(33)25(34)27(38-28)19(31)12-18(30)15-7-5-4-6-8-15/h4-11,18-19,24-28,30-35H,12H2,1-3H3/t18-,19+,24-,25-,26+,27+,28+/m0/s1.

What are the key properties of 1-[8-[(2S,3R,4S,5S,6R)-6-[(1R,3S)-1,3-dihydroxy-3-phenylpropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone?

1-[8-[(2S,3R,4S,5S,6R)-6-[(1R,3S)-1,3-dihydroxy-3-phenylpropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone has a molecular weight of 528.55 g/mol, XLogP of 1.74, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[(2S,3R,4S,5S,6R)-6-[(1R,3S)-1,3-dihydroxy-3-phenylpropyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone is sourced from PubChem (CID 162838720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).