(4S,6aR)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrofuro[2,3-c]pyrrole-4-carbaldehyde;bis((1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde)

C25H41N3O4 — CID 159328683

IUPAC(4S,6aR)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrofuro[2,3-c]pyrrole-4-carbaldehyde;bis((1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde)
SMILESCC1(C)CC2[C@H](CN[C@@H]2C=O)O1.CC1(C)[C@@H]2[C@@H](C=O)NC[C@@H]21.CC1(C)[C@@H]2[C@@H](C=O)NC[C@@H]21
InChIInChI=1S/C9H15NO2.2C8H13NO/c1-9(2)3-6-7(5-11)10-4-8(6)12-9;2*1-8(2)5-3-9-6(4-10)7(5)8/h5-8,10H,3-4H2,1-2H3;2*4-7,9H,3H2,1-2H3/t6?,7-,8+;2*5-,6+,7-/m100/s1
InChIKeyLERVNPRCBAOFOR-UHOQUKMGSA-N
MW447.62 g/mol
LogP1.20
Rot. Bonds3

About (4S,6aR)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrofuro[2,3-c]pyrrole-4-carbaldehyde;bis((1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde)

(4S,6aR)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrofuro[2,3-c]pyrrole-4-carbaldehyde;bis((1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde) (PubChem CID 159328683) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is (4S,6aR)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrofuro[2,3-c]pyrrole-4-carbaldehyde;bis((1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde).

Molecular Properties

Compound Name(4S,6aR)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrofuro[2,3-c]pyrrole-4-carbaldehyde;bis((1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde)
PubChem CID159328683
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Name(4S,6aR)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrofuro[2,3-c]pyrrole-4-carbaldehyde;bis((1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde)
SMILESCC1(C)CC2[C@H](CN[C@@H]2C=O)O1.CC1(C)[C@@H]2[C@@H](C=O)NC[C@@H]21.CC1(C)[C@@H]2[C@@H](C=O)NC[C@@H]21
InChIInChI=1S/C9H15NO2.2C8H13NO/c1-9(2)3-6-7(5-11)10-4-8(6)12-9;2*1-8(2)5-3-9-6(4-10)7(5)8/h5-8,10H,3-4H2,1-2H3;2*4-7,9H,3H2,1-2H3/t6?,7-,8+;2*5-,6+,7-/m100/s1
InChIKeyLERVNPRCBAOFOR-UHOQUKMGSA-N
XLogP1.20
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,6aR)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrofuro[2,3-c]pyrrole-4-carbaldehyde;bis((1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6aR)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrofuro[2,3-c]pyrrole-4-carbaldehyde;bis((1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde)?
The IUPAC name of (4S,6aR)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrofuro[2,3-c]pyrrole-4-carbaldehyde;bis((1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde) (CID 159328683) is (4S,6aR)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrofuro[2,3-c]pyrrole-4-carbaldehyde;bis((1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde).
What is the SMILES notation for (4S,6aR)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrofuro[2,3-c]pyrrole-4-carbaldehyde;bis((1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde)?
The canonical SMILES for (4S,6aR)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrofuro[2,3-c]pyrrole-4-carbaldehyde;bis((1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde) is CC1(C)CC2[C@H](CN[C@@H]2C=O)O1.CC1(C)[C@@H]2[C@@H](C=O)NC[C@@H]21.CC1(C)[C@@H]2[C@@H](C=O)NC[C@@H]21.
What is the InChIKey of (4S,6aR)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrofuro[2,3-c]pyrrole-4-carbaldehyde;bis((1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde)?
The InChIKey is LERVNPRCBAOFOR-UHOQUKMGSA-N. The full InChI is InChI=1S/C9H15NO2.2C8H13NO/c1-9(2)3-6-7(5-11)10-4-8(6)12-9;2*1-8(2)5-3-9-6(4-10)7(5)8/h5-8,10H,3-4H2,1-2H3;2*4-7,9H,3H2,1-2H3/t6?,7-,8+;2*5-,6+,7-/m100/s1.
What are the key properties of (4S,6aR)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrofuro[2,3-c]pyrrole-4-carbaldehyde;bis((1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde)?
(4S,6aR)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrofuro[2,3-c]pyrrole-4-carbaldehyde;bis((1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde) has a molecular weight of 447.62 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6aR)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrofuro[2,3-c]pyrrole-4-carbaldehyde;bis((1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde) is sourced from PubChem (CID 159328683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).