2-[5-[5-(furan-3-carbonyl)-8a-hydroxy-5-methyl-3-oxo-1,4,4a,6,7,8-hexahydroisochromen-1-yl]-4,5,6-trihydroxy-3-(hydroxymethyl)-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid

C27H36O11 — CID 167109617

About 2-[5-[5-(furan-3-carbonyl)-8a-hydroxy-5-methyl-3-oxo-1,4,4a,6,7,8-hexahydroisochromen-1-yl]-4,5,6-trihydroxy-3-(hydroxymethyl)-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid

2-[5-[5-(furan-3-carbonyl)-8a-hydroxy-5-methyl-3-oxo-1,4,4a,6,7,8-hexahydroisochromen-1-yl]-4,5,6-trihydroxy-3-(hydroxymethyl)-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid (PubChem CID 167109617) has the molecular formula C27H36O11 and a molecular weight of 536.57 g/mol. Its IUPAC name is 2-[5-[5-(furan-3-carbonyl)-8a-hydroxy-5-methyl-3-oxo-1,4,4a,6,7,8-hexahydroisochromen-1-yl]-4,5,6-trihydroxy-3-(hydroxymethyl)-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[5-(furan-3-carbonyl)-8a-hydroxy-5-methyl-3-oxo-1,4,4a,6,7,8-hexahydroisochromen-1-yl]-4,5,6-trihydroxy-3-(hydroxymethyl)-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
• PubChem CID: 167109617
• Molecular Formula: C27H36O11
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.23
• IUPAC Name: 2-[5-[5-(furan-3-carbonyl)-8a-hydroxy-5-methyl-3-oxo-1,4,4a,6,7,8-hexahydroisochromen-1-yl]-4,5,6-trihydroxy-3-(hydroxymethyl)-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
• SMILES: CC1(C(=O)c2ccoc2)CCCC2(O)C1CC(=O)OC2C1(O)C(O)C2(C)CC1(O)C(C)(CO)C2CC(=O)O
• InChI: InChI=1S/C27H36O11/c1-22(19(32)14-5-8-37-11-14)6-4-7-25(34)16(22)10-18(31)38-21(25)27(36)20(33)23(2)12-26(27,35)24(3,13-28)15(23)9-17(29)30/h5,8,11,15-16,20-21,28,33-36H,4,6-7,9-10,12-13H2,1-3H3,(H,29,30)
• InChIKey: QIDMBAGFXIJULL-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 194.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(furan-3-carbonyl)-8a-hydroxy-5-methyl-3-oxo-1,4,4a,6,7,8-hexahydroisochromen-1-yl]-4,5,6-trihydroxy-3-(hydroxymethyl)-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid?

The IUPAC name of 2-[5-[5-(furan-3-carbonyl)-8a-hydroxy-5-methyl-3-oxo-1,4,4a,6,7,8-hexahydroisochromen-1-yl]-4,5,6-trihydroxy-3-(hydroxymethyl)-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid (CID 167109617) is 2-[5-[5-(furan-3-carbonyl)-8a-hydroxy-5-methyl-3-oxo-1,4,4a,6,7,8-hexahydroisochromen-1-yl]-4,5,6-trihydroxy-3-(hydroxymethyl)-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid.

What is the SMILES notation for 2-[5-[5-(furan-3-carbonyl)-8a-hydroxy-5-methyl-3-oxo-1,4,4a,6,7,8-hexahydroisochromen-1-yl]-4,5,6-trihydroxy-3-(hydroxymethyl)-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid?

The canonical SMILES for 2-[5-[5-(furan-3-carbonyl)-8a-hydroxy-5-methyl-3-oxo-1,4,4a,6,7,8-hexahydroisochromen-1-yl]-4,5,6-trihydroxy-3-(hydroxymethyl)-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid is CC1(C(=O)c2ccoc2)CCCC2(O)C1CC(=O)OC2C1(O)C(O)C2(C)CC1(O)C(C)(CO)C2CC(=O)O.

What is the InChIKey of 2-[5-[5-(furan-3-carbonyl)-8a-hydroxy-5-methyl-3-oxo-1,4,4a,6,7,8-hexahydroisochromen-1-yl]-4,5,6-trihydroxy-3-(hydroxymethyl)-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid?

The InChIKey is QIDMBAGFXIJULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O11/c1-22(19(32)14-5-8-37-11-14)6-4-7-25(34)16(22)10-18(31)38-21(25)27(36)20(33)23(2)12-26(27,35)24(3,13-28)15(23)9-17(29)30/h5,8,11,15-16,20-21,28,33-36H,4,6-7,9-10,12-13H2,1-3H3,(H,29,30).

What are the key properties of 2-[5-[5-(furan-3-carbonyl)-8a-hydroxy-5-methyl-3-oxo-1,4,4a,6,7,8-hexahydroisochromen-1-yl]-4,5,6-trihydroxy-3-(hydroxymethyl)-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid?

2-[5-[5-(furan-3-carbonyl)-8a-hydroxy-5-methyl-3-oxo-1,4,4a,6,7,8-hexahydroisochromen-1-yl]-4,5,6-trihydroxy-3-(hydroxymethyl)-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid has a molecular weight of 536.57 g/mol, XLogP of 0.65, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-(furan-3-carbonyl)-8a-hydroxy-5-methyl-3-oxo-1,4,4a,6,7,8-hexahydroisochromen-1-yl]-4,5,6-trihydroxy-3-(hydroxymethyl)-1,3-dimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid is sourced from PubChem (CID 167109617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).