(3aS,6aR)-5-octyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione

C14H23NO3 — CID 46201529

IUPAC(3aS,6aR)-5-octyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCCN1C(=O)[C@H]2COC[C@H]2C1=O
InChIInChI=1S/C14H23NO3/c1-2-3-4-5-6-7-8-15-13(16)11-9-18-10-12(11)14(15)17/h11-12H,2-10H2,1H3/t11-,12+
InChIKeyILYBSPRAOTYXIJ-TXEJJXNPSA-N
MW253.34 g/mol
LogP1.98
Rot. Bonds7

About (3aS,6aR)-5-octyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione

(3aS,6aR)-5-octyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione (PubChem CID 46201529) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (3aS,6aR)-5-octyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-octyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione
PubChem CID46201529
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(3aS,6aR)-5-octyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCCN1C(=O)[C@H]2COC[C@H]2C1=O
InChIInChI=1S/C14H23NO3/c1-2-3-4-5-6-7-8-15-13(16)11-9-18-10-12(11)14(15)17/h11-12H,2-10H2,1H3/t11-,12+
InChIKeyILYBSPRAOTYXIJ-TXEJJXNPSA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-5-octyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione with MolForge

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Related Compounds

(3aR,6aS)-5-butyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione
CID 46201487
3-pentyl-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 121221286
5-octyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
CID 75146607
(3aS,6aR)-5-hexyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
CID 46201750
3-butyl-1-methyl-4a,5,7,7a-tetrahydrofuro[3,4-d]pyrimidine-2,4-dione
CID 66264963
1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione
CID 58800399
(3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione
CID 14669715
(3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11023214
4-octylmorpholine-3,5-dione
CID 70621864
1,3-diheptyl-1,3-diazetidine-2,4-dione
CID 18730690
2-triacontyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 118457192
(3aR,4S,7R,7aS)-2-hexyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 101369524

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-octyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-5-octyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione (CID 46201529) is (3aS,6aR)-5-octyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-5-octyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-5-octyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione is CCCCCCCCN1C(=O)[C@H]2COC[C@H]2C1=O.
What is the InChIKey of (3aS,6aR)-5-octyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione?
The InChIKey is ILYBSPRAOTYXIJ-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H23NO3/c1-2-3-4-5-6-7-8-15-13(16)11-9-18-10-12(11)14(15)17/h11-12H,2-10H2,1H3/t11-,12+.
What are the key properties of (3aS,6aR)-5-octyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-5-octyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione has a molecular weight of 253.34 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-octyl-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 46201529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).