(3aS,6R,6aS)-6-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-5-[(1R)-1-phenylethyl]-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one

C19H25NO4 — CID 71524527

IUPAC(3aS,6R,6aS)-6-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-5-[(1R)-1-phenylethyl]-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one
SMILESC=CC[C@H](O)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2C(=O)N1[C@H](C)c1ccccc1
InChIInChI=1S/C19H25NO4/c1-5-9-14(21)15-16-17(24-19(3,4)23-16)18(22)20(15)12(2)13-10-7-6-8-11-13/h5-8,10-12,14-17,21H,1,9H2,2-4H3/t12-,14+,15-,16+,17+/m1/s1
InChIKeyXBHVAJXHTBUXIN-SOKJMZBUSA-N
MW331.41 g/mol
LogP2.42
Rot. Bonds5

About (3aS,6R,6aS)-6-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-5-[(1R)-1-phenylethyl]-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one

(3aS,6R,6aS)-6-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-5-[(1R)-1-phenylethyl]-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one (PubChem CID 71524527) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (3aS,6R,6aS)-6-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-5-[(1R)-1-phenylethyl]-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6R,6aS)-6-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-5-[(1R)-1-phenylethyl]-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one
PubChem CID71524527
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(3aS,6R,6aS)-6-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-5-[(1R)-1-phenylethyl]-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one
SMILESC=CC[C@H](O)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2C(=O)N1[C@H](C)c1ccccc1
InChIInChI=1S/C19H25NO4/c1-5-9-14(21)15-16-17(24-19(3,4)23-16)18(22)20(15)12(2)13-10-7-6-8-11-13/h5-8,10-12,14-17,21H,1,9H2,2-4H3/t12-,14+,15-,16+,17+/m1/s1
InChIKeyXBHVAJXHTBUXIN-SOKJMZBUSA-N
XLogP2.42
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS)-6-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-5-[(1R)-1-phenylethyl]-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one?
The IUPAC name of (3aS,6R,6aS)-6-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-5-[(1R)-1-phenylethyl]-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one (CID 71524527) is (3aS,6R,6aS)-6-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-5-[(1R)-1-phenylethyl]-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one.
What is the SMILES notation for (3aS,6R,6aS)-6-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-5-[(1R)-1-phenylethyl]-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one?
The canonical SMILES for (3aS,6R,6aS)-6-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-5-[(1R)-1-phenylethyl]-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one is C=CC[C@H](O)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2C(=O)N1[C@H](C)c1ccccc1.
What is the InChIKey of (3aS,6R,6aS)-6-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-5-[(1R)-1-phenylethyl]-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one?
The InChIKey is XBHVAJXHTBUXIN-SOKJMZBUSA-N. The full InChI is InChI=1S/C19H25NO4/c1-5-9-14(21)15-16-17(24-19(3,4)23-16)18(22)20(15)12(2)13-10-7-6-8-11-13/h5-8,10-12,14-17,21H,1,9H2,2-4H3/t12-,14+,15-,16+,17+/m1/s1.
What are the key properties of (3aS,6R,6aS)-6-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-5-[(1R)-1-phenylethyl]-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one?
(3aS,6R,6aS)-6-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-5-[(1R)-1-phenylethyl]-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one has a molecular weight of 331.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS)-6-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-5-[(1R)-1-phenylethyl]-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one is sourced from PubChem (CID 71524527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).