6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbaldehyde

C15H21NO4 — CID 73122533

IUPAC6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbaldehyde
SMILESCC12OCCC1C(=O)NC2(C=O)C(O)C1C=CCCC1
InChIInChI=1S/C15H21NO4/c1-14-11(7-8-20-14)13(19)16-15(14,9-17)12(18)10-5-3-2-4-6-10/h3,5,9-12,18H,2,4,6-8H2,1H3,(H,16,19)
InChIKeyYVABESCRHMBHJD-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.57
Rot. Bonds3

About 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbaldehyde

6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbaldehyde (PubChem CID 73122533) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbaldehyde.

Molecular Properties

Compound Name6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbaldehyde
PubChem CID73122533
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbaldehyde
SMILESCC12OCCC1C(=O)NC2(C=O)C(O)C1C=CCCC1
InChIInChI=1S/C15H21NO4/c1-14-11(7-8-20-14)13(19)16-15(14,9-17)12(18)10-5-3-2-4-6-10/h3,5,9-12,18H,2,4,6-8H2,1H3,(H,16,19)
InChIKeyYVABESCRHMBHJD-UHFFFAOYSA-N
XLogP0.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbaldehyde?
The IUPAC name of 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbaldehyde (CID 73122533) is 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbaldehyde.
What is the SMILES notation for 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbaldehyde?
The canonical SMILES for 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbaldehyde is CC12OCCC1C(=O)NC2(C=O)C(O)C1C=CCCC1.
What is the InChIKey of 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbaldehyde?
The InChIKey is YVABESCRHMBHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-14-11(7-8-20-14)13(19)16-15(14,9-17)12(18)10-5-3-2-4-6-10/h3,5,9-12,18H,2,4,6-8H2,1H3,(H,16,19).
What are the key properties of 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbaldehyde?
6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbaldehyde has a molecular weight of 279.34 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbaldehyde is sourced from PubChem (CID 73122533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).