(4S,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(2S)-1-prop-2-enylpyrrolidin-2-yl]oxolan-2-one

C21H35NO3 — CID 10784009

About (4S,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(2S)-1-prop-2-enylpyrrolidin-2-yl]oxolan-2-one

(4S,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(2S)-1-prop-2-enylpyrrolidin-2-yl]oxolan-2-one (PubChem CID 10784009) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is (4S,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(2S)-1-prop-2-enylpyrrolidin-2-yl]oxolan-2-one.

Molecular Properties

• Compound Name: (4S,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(2S)-1-prop-2-enylpyrrolidin-2-yl]oxolan-2-one
• PubChem CID: 10784009
• Molecular Formula: C21H35NO3
• Molecular Weight: 349.52 g/mol
• Exact Mass: 349.26
• IUPAC Name: (4S,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(2S)-1-prop-2-enylpyrrolidin-2-yl]oxolan-2-one
• SMILES: C=CCN1CCC[C@H]1[C@@H]1CC(=O)O[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
• InChI: InChI=1S/C21H35NO3/c1-5-10-22-11-6-7-18(22)17-13-20(23)25-21(17)24-19-12-15(4)8-9-16(19)14(2)3/h5,14-19,21H,1,6-13H2,2-4H3/t15-,16+,17+,18+,19-,21-/m1/s1
• InChIKey: KOHJTDNOIBBADF-OQEAXXHESA-N
• XLogP: 4.00
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.52
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
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 (4S,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(2S)-1-prop-2-enylpyrrolidin-2-yl]oxolan-2-one?

The IUPAC name of (4S,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(2S)-1-prop-2-enylpyrrolidin-2-yl]oxolan-2-one (CID 10784009) is (4S,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(2S)-1-prop-2-enylpyrrolidin-2-yl]oxolan-2-one.

What is the SMILES notation for (4S,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(2S)-1-prop-2-enylpyrrolidin-2-yl]oxolan-2-one?

The canonical SMILES for (4S,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(2S)-1-prop-2-enylpyrrolidin-2-yl]oxolan-2-one is C=CCN1CCC[C@H]1[C@@H]1CC(=O)O[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.

What is the InChIKey of (4S,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(2S)-1-prop-2-enylpyrrolidin-2-yl]oxolan-2-one?

The InChIKey is KOHJTDNOIBBADF-OQEAXXHESA-N. The full InChI is InChI=1S/C21H35NO3/c1-5-10-22-11-6-7-18(22)17-13-20(23)25-21(17)24-19-12-15(4)8-9-16(19)14(2)3/h5,14-19,21H,1,6-13H2,2-4H3/t15-,16+,17+,18+,19-,21-/m1/s1.

What are the key properties of (4S,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(2S)-1-prop-2-enylpyrrolidin-2-yl]oxolan-2-one?

(4S,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(2S)-1-prop-2-enylpyrrolidin-2-yl]oxolan-2-one has a molecular weight of 349.52 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[(2S)-1-prop-2-enylpyrrolidin-2-yl]oxolan-2-one is sourced from PubChem (CID 10784009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).