(2S)-2-(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C27H33NO7 — CID 91188107

About (2S)-2-(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S)-2-(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 91188107) has the molecular formula C27H33NO7 and a molecular weight of 483.56 g/mol. Its IUPAC name is (2S)-2-(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 91188107
• Molecular Formula: C27H33NO7
• Molecular Weight: 483.56 g/mol
• Exact Mass: 483.23
• IUPAC Name: (2S)-2-(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(=O)Oc1c2c(c3ccccc3c1[C@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C)OC(C)(C)CC2
• InChI: InChI=1S/C27H33NO7/c1-16(29)33-22-19-12-14-26(5,6)34-21(19)18-11-8-7-10-17(18)20(22)27(23(30)31)13-9-15-28(27)24(32)35-25(2,3)4/h7-8,10-11H,9,12-15H2,1-6H3,(H,30,31)/t27-/m0/s1
• InChIKey: XCHCIIJATAVPPT-MHZLTWQESA-N
• XLogP: 5.18
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.56
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-2-(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 91188107) is (2S)-2-(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-2-(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-2-(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(=O)Oc1c2c(c3ccccc3c1[C@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C)OC(C)(C)CC2.

What is the InChIKey of (2S)-2-(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is XCHCIIJATAVPPT-MHZLTWQESA-N. The full InChI is InChI=1S/C27H33NO7/c1-16(29)33-22-19-12-14-26(5,6)34-21(19)18-11-8-7-10-17(18)20(22)27(23(30)31)13-9-15-28(27)24(32)35-25(2,3)4/h7-8,10-11H,9,12-15H2,1-6H3,(H,30,31)/t27-/m0/s1.

What are the key properties of (2S)-2-(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

(2S)-2-(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 483.56 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(5-acetyloxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-6-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91188107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).