3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-nonylpropanamide

C35H42ClNO9 — CID 135640573

About 3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-nonylpropanamide

3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-nonylpropanamide (PubChem CID 135640573) has the molecular formula C35H42ClNO9 and a molecular weight of 656.17 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-nonylpropanamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-nonylpropanamide
• PubChem CID: 135640573
• Molecular Formula: C35H42ClNO9
• Molecular Weight: 656.17 g/mol
• Exact Mass: 655.25
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-nonylpropanamide
• SMILES: CCCCCCCCCNC(=O)CC(C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H42ClNO9/c1-5-6-7-8-9-10-11-14-37-28(39)17-22(21-12-13-24-25(16-21)45-19-44-24)29-23(38)15-20(2)35(33(29)40)34(41)30-26(42-3)18-27(43-4)31(36)32(30)46-35/h12-13,16,18,20,22,40H,5-11,14-15,17,19H2,1-4H3,(H,37,39)/t20-,22?,35+/m1/s1
• InChIKey: HKSKJNCSQLYTNF-QGPRUUBLSA-N
• XLogP: 6.86
• TPSA: 129.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.17
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-nonylpropanamide?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-nonylpropanamide (CID 135640573) is 3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-nonylpropanamide.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-nonylpropanamide?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-nonylpropanamide is CCCCCCCCCNC(=O)CC(C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc2c(c1)OCO2.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-nonylpropanamide?

The InChIKey is HKSKJNCSQLYTNF-QGPRUUBLSA-N. The full InChI is InChI=1S/C35H42ClNO9/c1-5-6-7-8-9-10-11-14-37-28(39)17-22(21-12-13-24-25(16-21)45-19-44-24)29-23(38)15-20(2)35(33(29)40)34(41)30-26(42-3)18-27(43-4)31(36)32(30)46-35/h12-13,16,18,20,22,40H,5-11,14-15,17,19H2,1-4H3,(H,37,39)/t20-,22?,35+/m1/s1.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-nonylpropanamide?

3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-nonylpropanamide has a molecular weight of 656.17 g/mol, XLogP of 6.86, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-nonylpropanamide is sourced from PubChem (CID 135640573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).