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

C14H24I2O2 — CID 90211100

IUPAC(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
InChIInChI=1S/C14H24I2O2/c1-2-3-4-12-9-14(10-16)13(17-12)6-5-11(18-14)7-8-15/h11-13H,2-10H2,1H3/t11?,12-,13-,14?/m0/s1
InChIKeyAZYWCZQRQVUFQM-QPPOZKHWSA-N
MW478.15 g/mol
LogP4.51
Rot. Bonds6

About (2S,7aS)-2-butyl-5-(2-iodoethyl)-3a-(iodomethyl)-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 90211100) has the molecular formula C14H24I2O2 and a molecular weight of 478.15 g/mol. Its IUPAC name is (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-5-(2-iodoethyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
PubChem CID90211100
Molecular FormulaC14H24I2O2
Molecular Weight478.15 g/mol
Exact Mass477.99
IUPAC Name(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
InChIInChI=1S/C14H24I2O2/c1-2-3-4-12-9-14(10-16)13(17-12)6-5-11(18-14)7-8-15/h11-13H,2-10H2,1H3/t11?,12-,13-,14?/m0/s1
InChIKeyAZYWCZQRQVUFQM-QPPOZKHWSA-N
XLogP4.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.15
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
(2S,3aS,5R,7aS)-2-butyl-3a-(iodomethyl)-5-(2-isocyanoethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
CID 58077737
[(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
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
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-[(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
(2S,4R)-4-heptyl-2-(iodomethyl)-2-methyloxetane
CID 11255336
3-[(3aS,5S,7aS)-2-methyl-3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile
CID 143786707
(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
(2S,5R)-2,5-di(pentadecyl)oxolane
CID 71352690

Frequently Asked Questions

What is the IUPAC name of (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-5-(2-iodoethyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran (CID 90211100) is (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-5-(2-iodoethyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran?
The canonical SMILES for (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.
What is the InChIKey of (2S,7aS)-2-butyl-5-(2-iodoethyl)-3a-(iodomethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran?
The InChIKey is AZYWCZQRQVUFQM-QPPOZKHWSA-N. The full InChI is InChI=1S/C14H24I2O2/c1-2-3-4-12-9-14(10-16)13(17-12)6-5-11(18-14)7-8-15/h11-13H,2-10H2,1H3/t11?,12-,13-,14?/m0/s1.
What are the key properties of (2S,7aS)-2-butyl-5-(2-iodoethyl)-3a-(iodomethyl)-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 478.15 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 90211100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).