2-(4-hydroxyphenyl)ethyl (1S,4aS,8R,8aR)-1-methyl-3-oxo-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate

C24H30O12 — CID 162859577

About 2-(4-hydroxyphenyl)ethyl (1S,4aS,8R,8aR)-1-methyl-3-oxo-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate

2-(4-hydroxyphenyl)ethyl (1S,4aS,8R,8aR)-1-methyl-3-oxo-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate (PubChem CID 162859577) has the molecular formula C24H30O12 and a molecular weight of 510.49 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)ethyl (1S,4aS,8R,8aR)-1-methyl-3-oxo-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate.

Molecular Properties

• Compound Name: 2-(4-hydroxyphenyl)ethyl (1S,4aS,8R,8aR)-1-methyl-3-oxo-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate
• PubChem CID: 162859577
• Molecular Formula: C24H30O12
• Molecular Weight: 510.49 g/mol
• Exact Mass: 510.17
• IUPAC Name: 2-(4-hydroxyphenyl)ethyl (1S,4aS,8R,8aR)-1-methyl-3-oxo-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate
• SMILES: C[C@@H]1OC(=O)C[C@@H]2C(C(=O)OCCc3ccc(O)cc3)=CO[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]12
• InChI: InChI=1S/C24H30O12/c1-11-18-14(8-17(27)34-11)15(22(31)32-7-6-12-2-4-13(26)5-3-12)10-33-23(18)36-24-21(30)20(29)19(28)16(9-25)35-24/h2-5,10-11,14,16,18-21,23-26,28-30H,6-9H2,1H3/t11-,14+,16-,18-,19-,20+,21-,23+,24-/m0/s1
• InChIKey: RNOSRBVWKHBXEU-WCADHZMUSA-N
• XLogP: -0.90
• TPSA: 181.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.49
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)ethyl (1S,4aS,8R,8aR)-1-methyl-3-oxo-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate?

The IUPAC name of 2-(4-hydroxyphenyl)ethyl (1S,4aS,8R,8aR)-1-methyl-3-oxo-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate (CID 162859577) is 2-(4-hydroxyphenyl)ethyl (1S,4aS,8R,8aR)-1-methyl-3-oxo-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate.

What is the SMILES notation for 2-(4-hydroxyphenyl)ethyl (1S,4aS,8R,8aR)-1-methyl-3-oxo-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate?

The canonical SMILES for 2-(4-hydroxyphenyl)ethyl (1S,4aS,8R,8aR)-1-methyl-3-oxo-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate is C[C@@H]1OC(=O)C[C@@H]2C(C(=O)OCCc3ccc(O)cc3)=CO[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]12.

What is the InChIKey of 2-(4-hydroxyphenyl)ethyl (1S,4aS,8R,8aR)-1-methyl-3-oxo-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate?

The InChIKey is RNOSRBVWKHBXEU-WCADHZMUSA-N. The full InChI is InChI=1S/C24H30O12/c1-11-18-14(8-17(27)34-11)15(22(31)32-7-6-12-2-4-13(26)5-3-12)10-33-23(18)36-24-21(30)20(29)19(28)16(9-25)35-24/h2-5,10-11,14,16,18-21,23-26,28-30H,6-9H2,1H3/t11-,14+,16-,18-,19-,20+,21-,23+,24-/m0/s1.

What are the key properties of 2-(4-hydroxyphenyl)ethyl (1S,4aS,8R,8aR)-1-methyl-3-oxo-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate?

2-(4-hydroxyphenyl)ethyl (1S,4aS,8R,8aR)-1-methyl-3-oxo-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate has a molecular weight of 510.49 g/mol, XLogP of -0.90, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hydroxyphenyl)ethyl (1S,4aS,8R,8aR)-1-methyl-3-oxo-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate is sourced from PubChem (CID 162859577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).