2-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)-2-(3-methylpentoxy)oxan-3-yl]naphtho[2,3-f]isoindole-1,3-dione

C31H37NO7 — CID 102349712

About 2-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)-2-(3-methylpentoxy)oxan-3-yl]naphtho[2,3-f]isoindole-1,3-dione

2-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)-2-(3-methylpentoxy)oxan-3-yl]naphtho[2,3-f]isoindole-1,3-dione (PubChem CID 102349712) has the molecular formula C31H37NO7 and a molecular weight of 535.64 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)-2-(3-methylpentoxy)oxan-3-yl]naphtho[2,3-f]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)-2-(3-methylpentoxy)oxan-3-yl]naphtho[2,3-f]isoindole-1,3-dione
• PubChem CID: 102349712
• Molecular Formula: C31H37NO7
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.26
• IUPAC Name: 2-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)-2-(3-methylpentoxy)oxan-3-yl]naphtho[2,3-f]isoindole-1,3-dione
• SMILES: CCC(C)CCO[C@@H]1O[C@H](COC)[C@@H](OC)[C@H](OC)[C@H]1N1C(=O)c2cc3cc4ccccc4cc3cc2C1=O
• InChI: InChI=1S/C31H37NO7/c1-6-18(2)11-12-38-31-26(28(37-5)27(36-4)25(39-31)17-35-3)32-29(33)23-15-21-13-19-9-7-8-10-20(19)14-22(21)16-24(23)30(32)34/h7-10,13-16,18,25-28,31H,6,11-12,17H2,1-5H3/t18?,25-,26-,27-,28-,31-/m1/s1
• InChIKey: JCELXVCTNPIJIO-LVZMYNOMSA-N
• XLogP: 4.81
• TPSA: 83.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)-2-(3-methylpentoxy)oxan-3-yl]naphtho[2,3-f]isoindole-1,3-dione?

The IUPAC name of 2-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)-2-(3-methylpentoxy)oxan-3-yl]naphtho[2,3-f]isoindole-1,3-dione (CID 102349712) is 2-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)-2-(3-methylpentoxy)oxan-3-yl]naphtho[2,3-f]isoindole-1,3-dione.

What is the SMILES notation for 2-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)-2-(3-methylpentoxy)oxan-3-yl]naphtho[2,3-f]isoindole-1,3-dione?

The canonical SMILES for 2-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)-2-(3-methylpentoxy)oxan-3-yl]naphtho[2,3-f]isoindole-1,3-dione is CCC(C)CCO[C@@H]1O[C@H](COC)[C@@H](OC)[C@H](OC)[C@H]1N1C(=O)c2cc3cc4ccccc4cc3cc2C1=O.

What is the InChIKey of 2-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)-2-(3-methylpentoxy)oxan-3-yl]naphtho[2,3-f]isoindole-1,3-dione?

The InChIKey is JCELXVCTNPIJIO-LVZMYNOMSA-N. The full InChI is InChI=1S/C31H37NO7/c1-6-18(2)11-12-38-31-26(28(37-5)27(36-4)25(39-31)17-35-3)32-29(33)23-15-21-13-19-9-7-8-10-20(19)14-22(21)16-24(23)30(32)34/h7-10,13-16,18,25-28,31H,6,11-12,17H2,1-5H3/t18?,25-,26-,27-,28-,31-/m1/s1.

What are the key properties of 2-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)-2-(3-methylpentoxy)oxan-3-yl]naphtho[2,3-f]isoindole-1,3-dione?

2-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)-2-(3-methylpentoxy)oxan-3-yl]naphtho[2,3-f]isoindole-1,3-dione has a molecular weight of 535.64 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)-2-(3-methylpentoxy)oxan-3-yl]naphtho[2,3-f]isoindole-1,3-dione is sourced from PubChem (CID 102349712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).