(2S)-1-[(3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one

C19H33NO4 — CID 58149479

IUPAC(2S)-1-[(3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one
SMILESCOC1(OC)CO[C@@H]2[C@H](C=C(C)C)CN(C(=O)[C@@H](C)CC(C)C)[C@@H]21
InChIInChI=1S/C19H33NO4/c1-12(2)8-14(5)18(21)20-10-15(9-13(3)4)16-17(20)19(22-6,23-7)11-24-16/h9,12,14-17H,8,10-11H2,1-7H3/t14-,15+,16+,17-/m0/s1
InChIKeyMULPNFOSNQJBLW-HZMVEIRTSA-N
MW339.48 g/mol
LogP2.85
Rot. Bonds6

About (2S)-1-[(3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one

(2S)-1-[(3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one (PubChem CID 58149479) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is (2S)-1-[(3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one
PubChem CID58149479
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Name(2S)-1-[(3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one
SMILESCOC1(OC)CO[C@@H]2[C@H](C=C(C)C)CN(C(=O)[C@@H](C)CC(C)C)[C@@H]21
InChIInChI=1S/C19H33NO4/c1-12(2)8-14(5)18(21)20-10-15(9-13(3)4)16-17(20)19(22-6,23-7)11-24-16/h9,12,14-17H,8,10-11H2,1-7H3/t14-,15+,16+,17-/m0/s1
InChIKeyMULPNFOSNQJBLW-HZMVEIRTSA-N
XLogP2.85
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one?
The IUPAC name of (2S)-1-[(3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one (CID 58149479) is (2S)-1-[(3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one.
What is the SMILES notation for (2S)-1-[(3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one?
The canonical SMILES for (2S)-1-[(3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one is COC1(OC)CO[C@@H]2[C@H](C=C(C)C)CN(C(=O)[C@@H](C)CC(C)C)[C@@H]21.
What is the InChIKey of (2S)-1-[(3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one?
The InChIKey is MULPNFOSNQJBLW-HZMVEIRTSA-N. The full InChI is InChI=1S/C19H33NO4/c1-12(2)8-14(5)18(21)20-10-15(9-13(3)4)16-17(20)19(22-6,23-7)11-24-16/h9,12,14-17H,8,10-11H2,1-7H3/t14-,15+,16+,17-/m0/s1.
What are the key properties of (2S)-1-[(3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one?
(2S)-1-[(3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one has a molecular weight of 339.48 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one is sourced from PubChem (CID 58149479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).