3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole

C17H31NO4 — CID 90958820

IUPAC3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole
SMILESCOC1(OC)COC2C(C=C(C)C)CN(COC(C)(C)C)C21
InChIInChI=1S/C17H31NO4/c1-12(2)8-13-9-18(11-22-16(3,4)5)15-14(13)21-10-17(15,19-6)20-7/h8,13-15H,9-11H2,1-7H3
InChIKeyXQUGNKJAVSXRNP-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.41
Rot. Bonds5

About 3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole

3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole (PubChem CID 90958820) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is 3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole.

Molecular Properties

Compound Name3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole
PubChem CID90958820
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Name3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole
SMILESCOC1(OC)COC2C(C=C(C)C)CN(COC(C)(C)C)C21
InChIInChI=1S/C17H31NO4/c1-12(2)8-13-9-18(11-22-16(3,4)5)15-14(13)21-10-17(15,19-6)20-7/h8,13-15H,9-11H2,1-7H3
InChIKeyXQUGNKJAVSXRNP-UHFFFAOYSA-N
XLogP2.41
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole?
The IUPAC name of 3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole (CID 90958820) is 3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole.
What is the SMILES notation for 3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole?
The canonical SMILES for 3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole is COC1(OC)COC2C(C=C(C)C)CN(COC(C)(C)C)C21.
What is the InChIKey of 3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole?
The InChIKey is XQUGNKJAVSXRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4/c1-12(2)8-13-9-18(11-22-16(3,4)5)15-14(13)21-10-17(15,19-6)20-7/h8,13-15H,9-11H2,1-7H3.
What are the key properties of 3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole?
3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole has a molecular weight of 313.44 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole is sourced from PubChem (CID 90958820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).