2-(4-hydroxyphenyl)ethyl (1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C24H30O12 — CID 95223091

About 2-(4-hydroxyphenyl)ethyl (1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

2-(4-hydroxyphenyl)ethyl (1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 95223091) has the molecular formula C24H30O12 and a molecular weight of 510.49 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)ethyl (1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

• Compound Name: 2-(4-hydroxyphenyl)ethyl (1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• PubChem CID: 95223091
• Molecular Formula: C24H30O12
• Molecular Weight: 510.49 g/mol
• Exact Mass: 510.17
• IUPAC Name: 2-(4-hydroxyphenyl)ethyl (1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• SMILES: C[C@@H]1CC(=O)[C@]2(O)C(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/c1-11-8-16(27)24(32)14(21(31)33-7-6-12-2-4-13(26)5-3-12)10-34-22(17(11)24)36-23-20(30)19(29)18(28)15(9-25)35-23/h2-5,10-11,15,17-20,22-23,25-26,28-30,32H,6-9H2,1H3/t11-,15-,17+,18-,19+,20-,22+,23+,24-/m1/s1
• InChIKey: KBDOXLBZVFQTMH-VCVVZWJXSA-N
• XLogP: -1.51
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	510.49
LogP ≤ 5	-1.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)ethyl (1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The IUPAC name of 2-(4-hydroxyphenyl)ethyl (1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 95223091) is 2-(4-hydroxyphenyl)ethyl (1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

What is the SMILES notation for 2-(4-hydroxyphenyl)ethyl (1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The canonical SMILES for 2-(4-hydroxyphenyl)ethyl (1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is C[C@@H]1CC(=O)[C@]2(O)C(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,4aR,7R,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The InChIKey is KBDOXLBZVFQTMH-VCVVZWJXSA-N. The full InChI is InChI=1S/C24H30O12/c1-11-8-16(27)24(32)14(21(31)33-7-6-12-2-4-13(26)5-3-12)10-34-22(17(11)24)36-23-20(30)19(29)18(28)15(9-25)35-23/h2-5,10-11,15,17-20,22-23,25-26,28-30,32H,6-9H2,1H3/t11-,15-,17+,18-,19+,20-,22+,23+,24-/m1/s1.

What are the key properties of 2-(4-hydroxyphenyl)ethyl (1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

2-(4-hydroxyphenyl)ethyl (1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 510.49 g/mol, XLogP of -1.51, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hydroxyphenyl)ethyl (1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 95223091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).