(E,2R,5S)-7-methyl-2-(2-methylpropyl)-5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]oct-3-enoic acid

C27H43NO5S — CID 10648869

About (E,2R,5S)-7-methyl-2-(2-methylpropyl)-5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]oct-3-enoic acid

(E,2R,5S)-7-methyl-2-(2-methylpropyl)-5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]oct-3-enoic acid (PubChem CID 10648869) has the molecular formula C27H43NO5S and a molecular weight of 493.71 g/mol. Its IUPAC name is (E,2R,5S)-7-methyl-2-(2-methylpropyl)-5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]oct-3-enoic acid.

Molecular Properties

• Compound Name: (E,2R,5S)-7-methyl-2-(2-methylpropyl)-5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]oct-3-enoic acid
• PubChem CID: 10648869
• Molecular Formula: C27H43NO5S
• Molecular Weight: 493.71 g/mol
• Exact Mass: 493.29
• IUPAC Name: (E,2R,5S)-7-methyl-2-(2-methylpropyl)-5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]oct-3-enoic acid
• SMILES: Cc1c(C)c(S(=O)(=O)N[C@H](/C=C/C(CC(C)C)C(=O)O)CC(C)C)c(C)c2c1OC(C)(C)CC2
• InChI: InChI=1S/C27H43NO5S/c1-16(2)14-21(26(29)30)10-11-22(15-17(3)4)28-34(31,32)25-19(6)18(5)24-23(20(25)7)12-13-27(8,9)33-24/h10-11,16-17,21-22,28H,12-15H2,1-9H3,(H,29,30)/b11-10+/t21?,22-/m1/s1
• InChIKey: YDWWEGFOCOPMMJ-JNIQBVEHSA-N
• XLogP: 5.71
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.71
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2R,5S)-7-methyl-2-(2-methylpropyl)-5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]oct-3-enoic acid?

The IUPAC name of (E,2R,5S)-7-methyl-2-(2-methylpropyl)-5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]oct-3-enoic acid (CID 10648869) is (E,2R,5S)-7-methyl-2-(2-methylpropyl)-5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]oct-3-enoic acid.

What is the SMILES notation for (E,2R,5S)-7-methyl-2-(2-methylpropyl)-5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]oct-3-enoic acid?

The canonical SMILES for (E,2R,5S)-7-methyl-2-(2-methylpropyl)-5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]oct-3-enoic acid is Cc1c(C)c(S(=O)(=O)N[C@H](/C=C/C(CC(C)C)C(=O)O)CC(C)C)c(C)c2c1OC(C)(C)CC2.

What is the InChIKey of (E,2R,5S)-7-methyl-2-(2-methylpropyl)-5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]oct-3-enoic acid?

The InChIKey is YDWWEGFOCOPMMJ-JNIQBVEHSA-N. The full InChI is InChI=1S/C27H43NO5S/c1-16(2)14-21(26(29)30)10-11-22(15-17(3)4)28-34(31,32)25-19(6)18(5)24-23(20(25)7)12-13-27(8,9)33-24/h10-11,16-17,21-22,28H,12-15H2,1-9H3,(H,29,30)/b11-10+/t21?,22-/m1/s1.

What are the key properties of (E,2R,5S)-7-methyl-2-(2-methylpropyl)-5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]oct-3-enoic acid?

(E,2R,5S)-7-methyl-2-(2-methylpropyl)-5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]oct-3-enoic acid has a molecular weight of 493.71 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2R,5S)-7-methyl-2-(2-methylpropyl)-5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]oct-3-enoic acid is sourced from PubChem (CID 10648869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).