(2S,3aS,5R,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran

C15H24INO2 — CID 58077737

IUPAC(2S,3aS,5R,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
SMILES[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H](CCCC)C[C@]2(CI)O1
InChIInChI=1S/C15H24INO2/c1-3-4-5-13-10-15(11-16)14(18-13)7-6-12(19-15)8-9-17-2/h12-14H,3-11H2,1H3/t12-,13+,14+,15-/m1/s1
InChIKeyKLZKNCWUOLYKGF-CBBWQLFWSA-N
MW377.27 g/mol
LogP4.00
Rot. Bonds6

About (2S,3aS,5R,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran

(2S,3aS,5R,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran (PubChem CID 58077737) has the molecular formula C15H24INO2 and a molecular weight of 377.27 g/mol. Its IUPAC name is (2S,3aS,5R,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran.

Molecular Properties

Compound Name(2S,3aS,5R,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
PubChem CID58077737
Molecular FormulaC15H24INO2
Molecular Weight377.27 g/mol
Exact Mass377.09
IUPAC Name(2S,3aS,5R,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
SMILES[C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H](CCCC)C[C@]2(CI)O1
InChIInChI=1S/C15H24INO2/c1-3-4-5-13-10-15(11-16)14(18-13)7-6-12(19-15)8-9-17-2/h12-14H,3-11H2,1H3/t12-,13+,14+,15-/m1/s1
InChIKeyKLZKNCWUOLYKGF-CBBWQLFWSA-N
XLogP4.00
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,5R,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran?
The IUPAC name of (2S,3aS,5R,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran (CID 58077737) is (2S,3aS,5R,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran.
What is the SMILES notation for (2S,3aS,5R,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran?
The canonical SMILES for (2S,3aS,5R,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran is [C-]#[N+]CC[C@H]1CC[C@@H]2O[C@@H](CCCC)C[C@]2(CI)O1.
What is the InChIKey of (2S,3aS,5R,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran?
The InChIKey is KLZKNCWUOLYKGF-CBBWQLFWSA-N. The full InChI is InChI=1S/C15H24INO2/c1-3-4-5-13-10-15(11-16)14(18-13)7-6-12(19-15)8-9-17-2/h12-14H,3-11H2,1H3/t12-,13+,14+,15-/m1/s1.
What are the key properties of (2S,3aS,5R,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran?
(2S,3aS,5R,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran has a molecular weight of 377.27 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,5R,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran is sourced from PubChem (CID 58077737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).