2-(4-hydroxyphenyl)ethyl 1-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-methyl-6-oxo-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

C30H40O16 — CID 85392629

About 2-(4-hydroxyphenyl)ethyl 1-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-methyl-6-oxo-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

2-(4-hydroxyphenyl)ethyl 1-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-methyl-6-oxo-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate (PubChem CID 85392629) has the molecular formula C30H40O16 and a molecular weight of 656.63 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)ethyl 1-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-methyl-6-oxo-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate.

Molecular Properties

• Compound Name: 2-(4-hydroxyphenyl)ethyl 1-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-methyl-6-oxo-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
• PubChem CID: 85392629
• Molecular Formula: C30H40O16
• Molecular Weight: 656.63 g/mol
• Exact Mass: 656.23
• IUPAC Name: 2-(4-hydroxyphenyl)ethyl 1-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-methyl-6-oxo-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
• SMILES: CC1C(=O)CC2C(C(=O)OCCc3ccc(O)cc3)=COC(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C12
• InChI: InChI=1S/C30H40O16/c1-12-17(34)8-15-16(27(40)41-7-6-13-2-4-14(33)5-3-13)11-42-28(20(12)15)46-30-25(39)26(22(36)19(10-32)44-30)45-29-24(38)23(37)21(35)18(9-31)43-29/h2-5,11-12,15,18-26,28-33,35-39H,6-10H2,1H3
• InChIKey: RGCSBJLISZZYGL-UHFFFAOYSA-N
• XLogP: -2.80
• TPSA: 251.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.63
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)ethyl 1-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-methyl-6-oxo-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?

The IUPAC name of 2-(4-hydroxyphenyl)ethyl 1-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-methyl-6-oxo-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate (CID 85392629) is 2-(4-hydroxyphenyl)ethyl 1-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-methyl-6-oxo-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate.

What is the SMILES notation for 2-(4-hydroxyphenyl)ethyl 1-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-methyl-6-oxo-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?

The canonical SMILES for 2-(4-hydroxyphenyl)ethyl 1-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-methyl-6-oxo-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate is CC1C(=O)CC2C(C(=O)OCCc3ccc(O)cc3)=COC(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C12.

What is the InChIKey of 2-(4-hydroxyphenyl)ethyl 1-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-methyl-6-oxo-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?

The InChIKey is RGCSBJLISZZYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O16/c1-12-17(34)8-15-16(27(40)41-7-6-13-2-4-14(33)5-3-13)11-42-28(20(12)15)46-30-25(39)26(22(36)19(10-32)44-30)45-29-24(38)23(37)21(35)18(9-31)43-29/h2-5,11-12,15,18-26,28-33,35-39H,6-10H2,1H3.

What are the key properties of 2-(4-hydroxyphenyl)ethyl 1-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-methyl-6-oxo-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate?

2-(4-hydroxyphenyl)ethyl 1-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-methyl-6-oxo-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate has a molecular weight of 656.63 g/mol, XLogP of -2.80, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hydroxyphenyl)ethyl 1-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-methyl-6-oxo-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 85392629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).