(6aR,10aR)-N-(2,4-dinitrophenyl)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxamide

C28H33N3O7 — CID 149088517

About (6aR,10aR)-N-(2,4-dinitrophenyl)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxamide

(6aR,10aR)-N-(2,4-dinitrophenyl)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxamide (PubChem CID 149088517) has the molecular formula C28H33N3O7 and a molecular weight of 523.59 g/mol. Its IUPAC name is (6aR,10aR)-N-(2,4-dinitrophenyl)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxamide.

Molecular Properties

• Compound Name: (6aR,10aR)-N-(2,4-dinitrophenyl)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxamide
• PubChem CID: 149088517
• Molecular Formula: C28H33N3O7
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.23
• IUPAC Name: (6aR,10aR)-N-(2,4-dinitrophenyl)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxamide
• SMILES: CCCCCc1cc2c(c(O)c1C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
• InChI: InChI=1S/C28H33N3O7/c1-5-6-7-8-17-14-23-25(19-13-16(2)9-11-20(19)28(3,4)38-23)26(32)24(17)27(33)29-21-12-10-18(30(34)35)15-22(21)31(36)37/h10,12-15,19-20,32H,5-9,11H2,1-4H3,(H,29,33)/t19-,20-/m1/s1
• InChIKey: QRSMTUUFMNQVTD-WOJBJXKFSA-N
• XLogP: 6.80
• TPSA: 144.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-N-(2,4-dinitrophenyl)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxamide?

The IUPAC name of (6aR,10aR)-N-(2,4-dinitrophenyl)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxamide (CID 149088517) is (6aR,10aR)-N-(2,4-dinitrophenyl)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxamide.

What is the SMILES notation for (6aR,10aR)-N-(2,4-dinitrophenyl)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxamide?

The canonical SMILES for (6aR,10aR)-N-(2,4-dinitrophenyl)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxamide is CCCCCc1cc2c(c(O)c1C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2.

What is the InChIKey of (6aR,10aR)-N-(2,4-dinitrophenyl)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxamide?

The InChIKey is QRSMTUUFMNQVTD-WOJBJXKFSA-N. The full InChI is InChI=1S/C28H33N3O7/c1-5-6-7-8-17-14-23-25(19-13-16(2)9-11-20(19)28(3,4)38-23)26(32)24(17)27(33)29-21-12-10-18(30(34)35)15-22(21)31(36)37/h10,12-15,19-20,32H,5-9,11H2,1-4H3,(H,29,33)/t19-,20-/m1/s1.

What are the key properties of (6aR,10aR)-N-(2,4-dinitrophenyl)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxamide?

(6aR,10aR)-N-(2,4-dinitrophenyl)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10aR)-N-(2,4-dinitrophenyl)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxamide is sourced from PubChem (CID 149088517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).