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

C15H25NO4 — CID 91224686

IUPAC6-ethynyl-3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole
SMILESC#CC1CN(COC(C)(C)C)C2C1OCC2(OC)OC
InChIInChI=1S/C15H25NO4/c1-7-11-8-16(10-20-14(2,3)4)13-12(11)19-9-15(13,17-5)18-6/h1,11-13H,8-10H2,2-6H3
InChIKeyGJARVEUHLKFSIN-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.08
Rot. Bonds4

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

6-ethynyl-3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole (PubChem CID 91224686) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 6-ethynyl-3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole.

Molecular Properties

Compound Name6-ethynyl-3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole
PubChem CID91224686
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name6-ethynyl-3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole
SMILESC#CC1CN(COC(C)(C)C)C2C1OCC2(OC)OC
InChIInChI=1S/C15H25NO4/c1-7-11-8-16(10-20-14(2,3)4)13-12(11)19-9-15(13,17-5)18-6/h1,11-13H,8-10H2,2-6H3
InChIKeyGJARVEUHLKFSIN-UHFFFAOYSA-N
XLogP1.08
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.08
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole?
The IUPAC name of 6-ethynyl-3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole (CID 91224686) is 6-ethynyl-3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole.
What is the SMILES notation for 6-ethynyl-3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole?
The canonical SMILES for 6-ethynyl-3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole is C#CC1CN(COC(C)(C)C)C2C1OCC2(OC)OC.
What is the InChIKey of 6-ethynyl-3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole?
The InChIKey is GJARVEUHLKFSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-7-11-8-16(10-20-14(2,3)4)13-12(11)19-9-15(13,17-5)18-6/h1,11-13H,8-10H2,2-6H3.
What are the key properties of 6-ethynyl-3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole?
6-ethynyl-3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole has a molecular weight of 283.37 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole is sourced from PubChem (CID 91224686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).