(4S)-4-benzyl-3-[(E,2R)-6-methoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-4-enoyl]-1,3-oxazolidin-2-one

C23H31NO6 — CID 129107078

IUPAC(4S)-4-benzyl-3-[(E,2R)-6-methoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-4-enoyl]-1,3-oxazolidin-2-one
SMILESCOC/C=C/C[C@@H](CCC1(C)OCCO1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H31NO6/c1-23(29-14-15-30-23)12-11-19(10-6-7-13-27-2)21(25)24-20(17-28-22(24)26)16-18-8-4-3-5-9-18/h3-9,19-20H,10-17H2,1-2H3/b7-6+/t19-,20-/m0/s1
InChIKeyXRSJVSHZUFGVLG-ZBWOGFRMSA-N
MW417.50 g/mol
LogP3.33
Rot. Bonds10

About (4S)-4-benzyl-3-[(E,2R)-6-methoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-4-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(E,2R)-6-methoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 129107078) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E,2R)-6-methoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E,2R)-6-methoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID129107078
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name(4S)-4-benzyl-3-[(E,2R)-6-methoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-4-enoyl]-1,3-oxazolidin-2-one
SMILESCOC/C=C/C[C@@H](CCC1(C)OCCO1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H31NO6/c1-23(29-14-15-30-23)12-11-19(10-6-7-13-27-2)21(25)24-20(17-28-22(24)26)16-18-8-4-3-5-9-18/h3-9,19-20H,10-17H2,1-2H3/b7-6+/t19-,20-/m0/s1
InChIKeyXRSJVSHZUFGVLG-ZBWOGFRMSA-N
XLogP3.33
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-3-[(E,2R)-6-methoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-4-enoyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(E,2R)-6-methoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(E,2R)-6-methoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-4-enoyl]-1,3-oxazolidin-2-one (CID 129107078) is (4S)-4-benzyl-3-[(E,2R)-6-methoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(E,2R)-6-methoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(E,2R)-6-methoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-4-enoyl]-1,3-oxazolidin-2-one is COC/C=C/C[C@@H](CCC1(C)OCCO1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(E,2R)-6-methoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is XRSJVSHZUFGVLG-ZBWOGFRMSA-N. The full InChI is InChI=1S/C23H31NO6/c1-23(29-14-15-30-23)12-11-19(10-6-7-13-27-2)21(25)24-20(17-28-22(24)26)16-18-8-4-3-5-9-18/h3-9,19-20H,10-17H2,1-2H3/b7-6+/t19-,20-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(E,2R)-6-methoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-4-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(E,2R)-6-methoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 417.50 g/mol, XLogP of 3.33, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(E,2R)-6-methoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]hex-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 129107078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).