pentyl (3R,4S)-1-benzyl-4-(6-methyl-4-oxochromen-3-yl)-2,5-dioxopyrrolidine-3-carboxylate

C27H27NO6 — CID 135026445

IUPACpentyl (3R,4S)-1-benzyl-4-(6-methyl-4-oxochromen-3-yl)-2,5-dioxopyrrolidine-3-carboxylate
SMILESCCCCCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)C(=O)[C@@H]1c1coc2ccc(C)cc2c1=O
InChIInChI=1S/C27H27NO6/c1-3-4-8-13-33-27(32)23-22(20-16-34-21-12-11-17(2)14-19(21)24(20)29)25(30)28(26(23)31)15-18-9-6-5-7-10-18/h5-7,9-12,14,16,22-23H,3-4,8,13,15H2,1-2H3/t22-,23-/m1/s1
InChIKeyQFSJDLYBUGXSOI-DHIUTWEWSA-N
MW461.51 g/mol
LogP4.10
Rot. Bonds8

About pentyl (3R,4S)-1-benzyl-4-(6-methyl-4-oxochromen-3-yl)-2,5-dioxopyrrolidine-3-carboxylate

pentyl (3R,4S)-1-benzyl-4-(6-methyl-4-oxochromen-3-yl)-2,5-dioxopyrrolidine-3-carboxylate (PubChem CID 135026445) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is pentyl (3R,4S)-1-benzyl-4-(6-methyl-4-oxochromen-3-yl)-2,5-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namepentyl (3R,4S)-1-benzyl-4-(6-methyl-4-oxochromen-3-yl)-2,5-dioxopyrrolidine-3-carboxylate
PubChem CID135026445
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Namepentyl (3R,4S)-1-benzyl-4-(6-methyl-4-oxochromen-3-yl)-2,5-dioxopyrrolidine-3-carboxylate
SMILESCCCCCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)C(=O)[C@@H]1c1coc2ccc(C)cc2c1=O
InChIInChI=1S/C27H27NO6/c1-3-4-8-13-33-27(32)23-22(20-16-34-21-12-11-17(2)14-19(21)24(20)29)25(30)28(26(23)31)15-18-9-6-5-7-10-18/h5-7,9-12,14,16,22-23H,3-4,8,13,15H2,1-2H3/t22-,23-/m1/s1
InChIKeyQFSJDLYBUGXSOI-DHIUTWEWSA-N
XLogP4.10
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl (3R,4S)-1-benzyl-4-(6-methyl-4-oxochromen-3-yl)-2,5-dioxopyrrolidine-3-carboxylate?
The IUPAC name of pentyl (3R,4S)-1-benzyl-4-(6-methyl-4-oxochromen-3-yl)-2,5-dioxopyrrolidine-3-carboxylate (CID 135026445) is pentyl (3R,4S)-1-benzyl-4-(6-methyl-4-oxochromen-3-yl)-2,5-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for pentyl (3R,4S)-1-benzyl-4-(6-methyl-4-oxochromen-3-yl)-2,5-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for pentyl (3R,4S)-1-benzyl-4-(6-methyl-4-oxochromen-3-yl)-2,5-dioxopyrrolidine-3-carboxylate is CCCCCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)C(=O)[C@@H]1c1coc2ccc(C)cc2c1=O.
What is the InChIKey of pentyl (3R,4S)-1-benzyl-4-(6-methyl-4-oxochromen-3-yl)-2,5-dioxopyrrolidine-3-carboxylate?
The InChIKey is QFSJDLYBUGXSOI-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H27NO6/c1-3-4-8-13-33-27(32)23-22(20-16-34-21-12-11-17(2)14-19(21)24(20)29)25(30)28(26(23)31)15-18-9-6-5-7-10-18/h5-7,9-12,14,16,22-23H,3-4,8,13,15H2,1-2H3/t22-,23-/m1/s1.
What are the key properties of pentyl (3R,4S)-1-benzyl-4-(6-methyl-4-oxochromen-3-yl)-2,5-dioxopyrrolidine-3-carboxylate?
pentyl (3R,4S)-1-benzyl-4-(6-methyl-4-oxochromen-3-yl)-2,5-dioxopyrrolidine-3-carboxylate has a molecular weight of 461.51 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (3R,4S)-1-benzyl-4-(6-methyl-4-oxochromen-3-yl)-2,5-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 135026445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).