(5S)-1-[(2E)-hepta-2,6-dienoyl]-5-(trityloxymethyl)pyrrolidin-2-one

C31H31NO3 — CID 10766602

IUPAC(5S)-1-[(2E)-hepta-2,6-dienoyl]-5-(trityloxymethyl)pyrrolidin-2-one
SMILESC=CCC/C=C/C(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H31NO3/c1-2-3-4-14-21-29(33)32-28(22-23-30(32)34)24-35-31(25-15-8-5-9-16-25,26-17-10-6-11-18-26)27-19-12-7-13-20-27/h2,5-21,28H,1,3-4,22-24H2/b21-14+/t28-/m0/s1
InChIKeyZXJBMKCGHXJBLA-BSKIJULFSA-N
MW465.59 g/mol
LogP6.04
Rot. Bonds10

About (5S)-1-[(2E)-hepta-2,6-dienoyl]-5-(trityloxymethyl)pyrrolidin-2-one

(5S)-1-[(2E)-hepta-2,6-dienoyl]-5-(trityloxymethyl)pyrrolidin-2-one (PubChem CID 10766602) has the molecular formula C31H31NO3 and a molecular weight of 465.59 g/mol. Its IUPAC name is (5S)-1-[(2E)-hepta-2,6-dienoyl]-5-(trityloxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[(2E)-hepta-2,6-dienoyl]-5-(trityloxymethyl)pyrrolidin-2-one
PubChem CID10766602
Molecular FormulaC31H31NO3
Molecular Weight465.59 g/mol
Exact Mass465.23
IUPAC Name(5S)-1-[(2E)-hepta-2,6-dienoyl]-5-(trityloxymethyl)pyrrolidin-2-one
SMILESC=CCC/C=C/C(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H31NO3/c1-2-3-4-14-21-29(33)32-28(22-23-30(32)34)24-35-31(25-15-8-5-9-16-25,26-17-10-6-11-18-26)27-19-12-7-13-20-27/h2,5-21,28H,1,3-4,22-24H2/b21-14+/t28-/m0/s1
InChIKeyZXJBMKCGHXJBLA-BSKIJULFSA-N
XLogP6.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(2E)-hepta-2,6-dienoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
The IUPAC name of (5S)-1-[(2E)-hepta-2,6-dienoyl]-5-(trityloxymethyl)pyrrolidin-2-one (CID 10766602) is (5S)-1-[(2E)-hepta-2,6-dienoyl]-5-(trityloxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[(2E)-hepta-2,6-dienoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-1-[(2E)-hepta-2,6-dienoyl]-5-(trityloxymethyl)pyrrolidin-2-one is C=CCC/C=C/C(=O)N1C(=O)CC[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (5S)-1-[(2E)-hepta-2,6-dienoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
The InChIKey is ZXJBMKCGHXJBLA-BSKIJULFSA-N. The full InChI is InChI=1S/C31H31NO3/c1-2-3-4-14-21-29(33)32-28(22-23-30(32)34)24-35-31(25-15-8-5-9-16-25,26-17-10-6-11-18-26)27-19-12-7-13-20-27/h2,5-21,28H,1,3-4,22-24H2/b21-14+/t28-/m0/s1.
What are the key properties of (5S)-1-[(2E)-hepta-2,6-dienoyl]-5-(trityloxymethyl)pyrrolidin-2-one?
(5S)-1-[(2E)-hepta-2,6-dienoyl]-5-(trityloxymethyl)pyrrolidin-2-one has a molecular weight of 465.59 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(2E)-hepta-2,6-dienoyl]-5-(trityloxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 10766602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).