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

C29H48I3NO4 — CID 159885027

IUPAC(2S,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran;(2S,7aS)-2-butyl-5-(2-iodoethyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
SMILESCCCC[C@H]1CC2(CI)OC(CCI)CC[C@@H]2O1.[C-]#[N+]CCC1CC[C@@H]2O[C@@H](CCCC)CC2(CI)O1
InChIInChI=1S/C15H24INO2.C14H24I2O2/c1-3-4-5-13-10-15(11-16)14(18-13)7-6-12(19-15)8-9-17-2;1-2-3-4-12-9-14(10-16)13(17-12)6-5-11(18-14)7-8-15/h12-14H,3-11H2,1H3;11-13H,2-10H2,1H3/t12?,13-,14-,15?;11?,12-,13-,14?/m00/s1
InChIKeyNUAFXZKGLOGKCD-JKIPZTDGSA-N
MW855.42 g/mol
LogP8.51
Rot. Bonds12

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

(2S,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran;(2S,7aS)-2-butyl-5-(2-iodoethyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran (PubChem CID 159885027) has the molecular formula C29H48I3NO4 and a molecular weight of 855.42 g/mol. Its IUPAC name is (2S,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran;(2S,7aS)-2-butyl-5-(2-iodoethyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran.

Molecular Properties

Compound Name(2S,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran;(2S,7aS)-2-butyl-5-(2-iodoethyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
PubChem CID159885027
Molecular FormulaC29H48I3NO4
Molecular Weight855.42 g/mol
Exact Mass855.07
IUPAC Name(2S,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran;(2S,7aS)-2-butyl-5-(2-iodoethyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
SMILESCCCC[C@H]1CC2(CI)OC(CCI)CC[C@@H]2O1.[C-]#[N+]CCC1CC[C@@H]2O[C@@H](CCCC)CC2(CI)O1
InChIInChI=1S/C15H24INO2.C14H24I2O2/c1-3-4-5-13-10-15(11-16)14(18-13)7-6-12(19-15)8-9-17-2;1-2-3-4-12-9-14(10-16)13(17-12)6-5-11(18-14)7-8-15/h12-14H,3-11H2,1H3;11-13H,2-10H2,1H3/t12?,13-,14-,15?;11?,12-,13-,14?/m00/s1
InChIKeyNUAFXZKGLOGKCD-JKIPZTDGSA-N
XLogP8.51
TPSA41.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.42
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (2S,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran;(2S,7aS)-2-butyl-5-(2-iodoethyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran with MolForge

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Related Compounds

(2S,3aS,5R,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
CID 58077737
(2S,7aS)-2-butyl-5-(2-iodoethyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
CID 90211100
[(3R)-4-[(2S,3aS,7aS)-2-butyl-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate
CID 58370618
3-(3a-ethyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propoxythallium
CID 143150607
methyl 3-[(2S,3aS,7aS)-3a-(iodomethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate
CID 88555835
3-[(2S,5R,7aS)-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propan-1-ol;tert-butyl-chloro-diphenylsilane;5-[2-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one;5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one
CID 158692182
3-[3a-(hydroxymethyl)-2-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile
CID 71108815
[(3R)-4-[(2S,3aS,5R,7aS)-2-(3-hydroxypropyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate
CID 58370586
3-[(3aS)-3a-(iodomethyl)-5-[(2R)-2-methyl-3-(trifluoromethylsulfonyloxy)but-3-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propyl 2,2-dimethylpropanoate
CID 90206672
(1R,3R,7S,8R,10S,13R)-13-(2-isocyanoethyl)spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]
CID 123799866
(2S,4R)-4-heptyl-2-(iodomethyl)-2-methyloxetane
CID 11255336
(1R)-1-[(2R,3aR,5S,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol
CID 58077806

Frequently Asked Questions

What is the IUPAC name of (2S,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran;(2S,7aS)-2-butyl-5-(2-iodoethyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran?
The IUPAC name of (2S,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran;(2S,7aS)-2-butyl-5-(2-iodoethyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran (CID 159885027) is (2S,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran;(2S,7aS)-2-butyl-5-(2-iodoethyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran.
What is the SMILES notation for (2S,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran;(2S,7aS)-2-butyl-5-(2-iodoethyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran?
The canonical SMILES for (2S,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran;(2S,7aS)-2-butyl-5-(2-iodoethyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran is CCCC[C@H]1CC2(CI)OC(CCI)CC[C@@H]2O1.[C-]#[N+]CCC1CC[C@@H]2O[C@@H](CCCC)CC2(CI)O1.
What is the InChIKey of (2S,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran;(2S,7aS)-2-butyl-5-(2-iodoethyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran?
The InChIKey is NUAFXZKGLOGKCD-JKIPZTDGSA-N. The full InChI is InChI=1S/C15H24INO2.C14H24I2O2/c1-3-4-5-13-10-15(11-16)14(18-13)7-6-12(19-15)8-9-17-2;1-2-3-4-12-9-14(10-16)13(17-12)6-5-11(18-14)7-8-15/h12-14H,3-11H2,1H3;11-13H,2-10H2,1H3/t12?,13-,14-,15?;11?,12-,13-,14?/m00/s1.
What are the key properties of (2S,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran;(2S,7aS)-2-butyl-5-(2-iodoethyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran?
(2S,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran;(2S,7aS)-2-butyl-5-(2-iodoethyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran has a molecular weight of 855.42 g/mol, XLogP of 8.51, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran;(2S,7aS)-2-butyl-5-(2-iodoethyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran is sourced from PubChem (CID 159885027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).