2-[2-[3-cyclopentyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one

C32H35NO10 — CID 162980824

About 2-[2-[3-cyclopentyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one

2-[2-[3-cyclopentyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one (PubChem CID 162980824) has the molecular formula C32H35NO10 and a molecular weight of 593.63 g/mol. Its IUPAC name is 2-[2-[3-cyclopentyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[2-[3-cyclopentyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one
• PubChem CID: 162980824
• Molecular Formula: C32H35NO10
• Molecular Weight: 593.63 g/mol
• Exact Mass: 593.23
• IUPAC Name: 2-[2-[3-cyclopentyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one
• SMILES: COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c(C3CCCC3)cc2c1
• InChI: InChI=1S/C32H35NO10/c1-41-19-10-18-11-21(16-6-2-3-7-16)26(22(35)14-33-13-17-8-4-5-9-20(17)31(33)40)28(37)25(18)23(12-19)42-32-30(39)29(38)27(36)24(15-34)43-32/h4-5,8-12,16,24,27,29-30,32,34,36-39H,2-3,6-7,13-15H2,1H3/t24-,27-,29+,30-,32-/m1/s1
• InChIKey: QKPQYXLRRGLOAR-WPTZHNLUSA-N
• XLogP: 2.23
• TPSA: 166.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.63
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-cyclopentyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one?

The IUPAC name of 2-[2-[3-cyclopentyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one (CID 162980824) is 2-[2-[3-cyclopentyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one.

What is the SMILES notation for 2-[2-[3-cyclopentyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one?

The canonical SMILES for 2-[2-[3-cyclopentyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one is COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c(C3CCCC3)cc2c1.

What is the InChIKey of 2-[2-[3-cyclopentyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one?

The InChIKey is QKPQYXLRRGLOAR-WPTZHNLUSA-N. The full InChI is InChI=1S/C32H35NO10/c1-41-19-10-18-11-21(16-6-2-3-7-16)26(22(35)14-33-13-17-8-4-5-9-20(17)31(33)40)28(37)25(18)23(12-19)42-32-30(39)29(38)27(36)24(15-34)43-32/h4-5,8-12,16,24,27,29-30,32,34,36-39H,2-3,6-7,13-15H2,1H3/t24-,27-,29+,30-,32-/m1/s1.

What are the key properties of 2-[2-[3-cyclopentyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one?

2-[2-[3-cyclopentyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one has a molecular weight of 593.63 g/mol, XLogP of 2.23, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-cyclopentyl-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one is sourced from PubChem (CID 162980824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).