(4S,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-1-[2-(methoxymethoxy)prop-2-enyl]-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one

C29H45NO5 — CID 42636500

About (4S,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-1-[2-(methoxymethoxy)prop-2-enyl]-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one

(4S,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-1-[2-(methoxymethoxy)prop-2-enyl]-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one (PubChem CID 42636500) has the molecular formula C29H45NO5 and a molecular weight of 487.68 g/mol. Its IUPAC name is (4S,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-1-[2-(methoxymethoxy)prop-2-enyl]-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-1-[2-(methoxymethoxy)prop-2-enyl]-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
• PubChem CID: 42636500
• Molecular Formula: C29H45NO5
• Molecular Weight: 487.68 g/mol
• Exact Mass: 487.33
• IUPAC Name: (4S,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-1-[2-(methoxymethoxy)prop-2-enyl]-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
• SMILES: C=C[C@H](O)[C@H]1[C@@H](O[C@H](C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC(=O)N1CC(=C)OCOC
• InChI: InChI=1S/C29H45NO5/c1-11-25(31)29-26(14-27(32)30(29)15-20(8)34-16-33-10)35-21(9)28-23(18(4)5)12-22(17(2)3)13-24(28)19(6)7/h11-13,17-19,21,25-26,29,31H,1,8,14-16H2,2-7,9-10H3/t21-,25+,26+,29+/m1/s1
• InChIKey: CYIRJPMTIYRHNX-ULKKMRMTSA-N
• XLogP: 5.78
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.68
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-1-[2-(methoxymethoxy)prop-2-enyl]-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?

The IUPAC name of (4S,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-1-[2-(methoxymethoxy)prop-2-enyl]-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one (CID 42636500) is (4S,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-1-[2-(methoxymethoxy)prop-2-enyl]-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one.

What is the SMILES notation for (4S,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-1-[2-(methoxymethoxy)prop-2-enyl]-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?

The canonical SMILES for (4S,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-1-[2-(methoxymethoxy)prop-2-enyl]-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one is C=C[C@H](O)[C@H]1[C@@H](O[C@H](C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC(=O)N1CC(=C)OCOC.

What is the InChIKey of (4S,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-1-[2-(methoxymethoxy)prop-2-enyl]-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?

The InChIKey is CYIRJPMTIYRHNX-ULKKMRMTSA-N. The full InChI is InChI=1S/C29H45NO5/c1-11-25(31)29-26(14-27(32)30(29)15-20(8)34-16-33-10)35-21(9)28-23(18(4)5)12-22(17(2)3)13-24(28)19(6)7/h11-13,17-19,21,25-26,29,31H,1,8,14-16H2,2-7,9-10H3/t21-,25+,26+,29+/m1/s1.

What are the key properties of (4S,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-1-[2-(methoxymethoxy)prop-2-enyl]-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?

(4S,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-1-[2-(methoxymethoxy)prop-2-enyl]-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one has a molecular weight of 487.68 g/mol, XLogP of 5.78, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-1-[2-(methoxymethoxy)prop-2-enyl]-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one is sourced from PubChem (CID 42636500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).