(3aR,6aS)-1,3-bis(ethenyl)-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione

C13H17NO4 — CID 122592455

IUPAC(3aR,6aS)-1,3-bis(ethenyl)-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione
SMILESC=CC1OC(C=C)[C@@H]2C(=O)N(CCOC)C(=O)[C@H]12
InChIInChI=1S/C13H17NO4/c1-4-8-10-11(9(5-2)18-8)13(16)14(12(10)15)6-7-17-3/h4-5,8-11H,1-2,6-7H2,3H3/t8?,9?,10-,11+
InChIKeyOZFCSTXTFRPIFI-HWACXVBKSA-N
MW251.28 g/mol
LogP0.37
Rot. Bonds5

About (3aR,6aS)-1,3-bis(ethenyl)-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione

(3aR,6aS)-1,3-bis(ethenyl)-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione (PubChem CID 122592455) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (3aR,6aS)-1,3-bis(ethenyl)-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-1,3-bis(ethenyl)-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione
PubChem CID122592455
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(3aR,6aS)-1,3-bis(ethenyl)-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione
SMILESC=CC1OC(C=C)[C@@H]2C(=O)N(CCOC)C(=O)[C@H]12
InChIInChI=1S/C13H17NO4/c1-4-8-10-11(9(5-2)18-8)13(16)14(12(10)15)6-7-17-3/h4-5,8-11H,1-2,6-7H2,3H3/t8?,9?,10-,11+
InChIKeyOZFCSTXTFRPIFI-HWACXVBKSA-N
XLogP0.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1,3-bis(ethenyl)-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-1,3-bis(ethenyl)-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione (CID 122592455) is (3aR,6aS)-1,3-bis(ethenyl)-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-1,3-bis(ethenyl)-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-1,3-bis(ethenyl)-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione is C=CC1OC(C=C)[C@@H]2C(=O)N(CCOC)C(=O)[C@H]12.
What is the InChIKey of (3aR,6aS)-1,3-bis(ethenyl)-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione?
The InChIKey is OZFCSTXTFRPIFI-HWACXVBKSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-8-10-11(9(5-2)18-8)13(16)14(12(10)15)6-7-17-3/h4-5,8-11H,1-2,6-7H2,3H3/t8?,9?,10-,11+.
What are the key properties of (3aR,6aS)-1,3-bis(ethenyl)-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-1,3-bis(ethenyl)-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione has a molecular weight of 251.28 g/mol, XLogP of 0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1,3-bis(ethenyl)-5-(2-methoxyethyl)-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 122592455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).