(1S,3R,7aR)-3'-methyl-3-[(3E)-3-(4-methyl-5-oxofuran-2-ylidene)propyl]spiro[5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5'-furan]-2'-one

C18H21NO5 — CID 122397886

IUPAC(1S,3R,7aR)-3'-methyl-3-[(3E)-3-(4-methyl-5-oxofuran-2-ylidene)propyl]spiro[5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5'-furan]-2'-one
SMILESCC1=C/C(=C\CC[C@H]2O[C@]3(C=C(C)C(=O)O3)[C@H]3CCCN23)OC1=O
InChIInChI=1S/C18H21NO5/c1-11-9-13(22-16(11)20)5-3-7-15-19-8-4-6-14(19)18(23-15)10-12(2)17(21)24-18/h5,9-10,14-15H,3-4,6-8H2,1-2H3/b13-5+/t14-,15-,18+/m1/s1
InChIKeyOPWFAJDMOBORGS-COASKISOSA-N
MW331.37 g/mol
LogP2.17
Rot. Bonds3

About (1S,3R,7aR)-3'-methyl-3-[(3E)-3-(4-methyl-5-oxofuran-2-ylidene)propyl]spiro[5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5'-furan]-2'-one

(1S,3R,7aR)-3'-methyl-3-[(3E)-3-(4-methyl-5-oxofuran-2-ylidene)propyl]spiro[5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5'-furan]-2'-one (PubChem CID 122397886) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is (1S,3R,7aR)-3'-methyl-3-[(3E)-3-(4-methyl-5-oxofuran-2-ylidene)propyl]spiro[5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5'-furan]-2'-one.

Molecular Properties

Compound Name(1S,3R,7aR)-3'-methyl-3-[(3E)-3-(4-methyl-5-oxofuran-2-ylidene)propyl]spiro[5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5'-furan]-2'-one
PubChem CID122397886
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name(1S,3R,7aR)-3'-methyl-3-[(3E)-3-(4-methyl-5-oxofuran-2-ylidene)propyl]spiro[5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5'-furan]-2'-one
SMILESCC1=C/C(=C\CC[C@H]2O[C@]3(C=C(C)C(=O)O3)[C@H]3CCCN23)OC1=O
InChIInChI=1S/C18H21NO5/c1-11-9-13(22-16(11)20)5-3-7-15-19-8-4-6-14(19)18(23-15)10-12(2)17(21)24-18/h5,9-10,14-15H,3-4,6-8H2,1-2H3/b13-5+/t14-,15-,18+/m1/s1
InChIKeyOPWFAJDMOBORGS-COASKISOSA-N
XLogP2.17
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,3R,7aR)-3'-methyl-3-[(3E)-3-(4-methyl-5-oxofuran-2-ylidene)propyl]spiro[5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5'-furan]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7aR)-3'-methyl-3-[(3E)-3-(4-methyl-5-oxofuran-2-ylidene)propyl]spiro[5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5'-furan]-2'-one?
The IUPAC name of (1S,3R,7aR)-3'-methyl-3-[(3E)-3-(4-methyl-5-oxofuran-2-ylidene)propyl]spiro[5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5'-furan]-2'-one (CID 122397886) is (1S,3R,7aR)-3'-methyl-3-[(3E)-3-(4-methyl-5-oxofuran-2-ylidene)propyl]spiro[5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5'-furan]-2'-one.
What is the SMILES notation for (1S,3R,7aR)-3'-methyl-3-[(3E)-3-(4-methyl-5-oxofuran-2-ylidene)propyl]spiro[5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5'-furan]-2'-one?
The canonical SMILES for (1S,3R,7aR)-3'-methyl-3-[(3E)-3-(4-methyl-5-oxofuran-2-ylidene)propyl]spiro[5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5'-furan]-2'-one is CC1=C/C(=C\CC[C@H]2O[C@]3(C=C(C)C(=O)O3)[C@H]3CCCN23)OC1=O.
What is the InChIKey of (1S,3R,7aR)-3'-methyl-3-[(3E)-3-(4-methyl-5-oxofuran-2-ylidene)propyl]spiro[5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5'-furan]-2'-one?
The InChIKey is OPWFAJDMOBORGS-COASKISOSA-N. The full InChI is InChI=1S/C18H21NO5/c1-11-9-13(22-16(11)20)5-3-7-15-19-8-4-6-14(19)18(23-15)10-12(2)17(21)24-18/h5,9-10,14-15H,3-4,6-8H2,1-2H3/b13-5+/t14-,15-,18+/m1/s1.
What are the key properties of (1S,3R,7aR)-3'-methyl-3-[(3E)-3-(4-methyl-5-oxofuran-2-ylidene)propyl]spiro[5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5'-furan]-2'-one?
(1S,3R,7aR)-3'-methyl-3-[(3E)-3-(4-methyl-5-oxofuran-2-ylidene)propyl]spiro[5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5'-furan]-2'-one has a molecular weight of 331.37 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7aR)-3'-methyl-3-[(3E)-3-(4-methyl-5-oxofuran-2-ylidene)propyl]spiro[5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5'-furan]-2'-one is sourced from PubChem (CID 122397886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).